(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

C28H32O5 — CID 102006519

IUPAC(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
SMILESC[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1
InChIInChI=1S/C28H32O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21+,23-,25-,26-,27+,28-/m0/s1
InChIKeyZTACRDZIUUOXHX-RFEHMTQSSA-N
MW448.56 g/mol
LogP4.38
Rot. Bonds2

About (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one (PubChem CID 102006519) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one.

Molecular Properties

Compound Name(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
PubChem CID102006519
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
SMILESC[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1
InChIInChI=1S/C28H32O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21+,23-,25-,26-,27+,28-/m0/s1
InChIKeyZTACRDZIUUOXHX-RFEHMTQSSA-N
XLogP4.38
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one with MolForge

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Related Compounds

(2R,7S,9R)-15-[(1R)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
CID 90662008
[(1S,2R,4R,6S)-1,6-dimethyl-4-[(1S)-1-[(1S,2R,7R,9S,11R)-2-methyl-3-oxo-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-15-yl]ethyl]-3,7-dioxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102006518
(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
CID 162966529
(1R,2R,7R,9S,11R,18R)-18-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
CID 162853672
(4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one
CID 162876201
(1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
CID 162986566
(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
CID 162858473
(1S,2R,4R,5R,10R,11R)-5-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-9-one
CID 162972585
(3R,5R,15R,19R,22S,23R)-5,19-dihydroxy-1,15,22-trimethyl-4,9,21,24-tetraoxaoctacyclo[21.3.1.12,5.03,19.03,22.06,16.08,10.010,15]octacos-12-ene-14,20,25,28-tetrone
CID 58594647
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052
[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 163028823
[(2S,3R,5S)-2-[(1R,2S,4S,5R,10R,11S)-5-hydroxy-10-methyl-9-oxo-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tetraen-16-yl]-5-methyl-6-oxoheptan-3-yl] formate
CID 163004338

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one?
The IUPAC name of (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one (CID 102006519) is (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one.
What is the SMILES notation for (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one?
The canonical SMILES for (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one is C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1.
What is the InChIKey of (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one?
The InChIKey is ZTACRDZIUUOXHX-RFEHMTQSSA-N. The full InChI is InChI=1S/C28H32O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21+,23-,25-,26-,27+,28-/m0/s1.
What are the key properties of (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one?
(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one has a molecular weight of 448.56 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one is sourced from PubChem (CID 102006519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).