(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

C28H34O5 — CID 90662008

IUPAC(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
SMILESC[C@H](c1ccc2c(c1)CCC1C2C[C@H]2O[C@]23CC=CC(=O)[C@]13C)C1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H34O5/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/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3/t15-,19?,20?,21?,23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyCPHPTFZOHUSPRV-DWEVWGOZSA-N
MW450.58 g/mol
LogP4.17
Rot. Bonds2

About (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

(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 (PubChem CID 90662008) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90662008
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name(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
SMILESC[C@H](c1ccc2c(c1)CCC1C2C[C@H]2O[C@]23CC=CC(=O)[C@]13C)C1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H34O5/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/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3/t15-,19?,20?,21?,23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyCPHPTFZOHUSPRV-DWEVWGOZSA-N
XLogP4.17
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](c1ccc2c(c1)CCC1C2C[C@H]2O[C@]23CC=CC(=O)[C@]13C)C1C[C@]2(C)O[C@]2(C)[C@H](O)O1.
What is the InChIKey of (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?
The InChIKey is CPHPTFZOHUSPRV-DWEVWGOZSA-N. The full InChI is InChI=1S/C28H34O5/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/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3/t15-,19?,20?,21?,23-,24-,25+,26+,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.58 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).