(1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one

C28H36O5 — CID 16757188

IUPAC(1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H36O5/c1-15-17-10-11-27(3)21(19(17)12-23-18(15)6-5-7-25(29)32-23)8-9-22(27)20-14-31-28(4)13-24(20)33-26(30)16(28)2/h5-6,17,19-24H,2,7-14H2,1,3-4H3/t17-,19-,20+,21+,22-,23-,24-,27+,28-/m1/s1
InChIKeyCNWDLTNXJPRUTP-JRQGXBBXSA-N
MW452.59 g/mol
LogP4.91
Rot. Bonds1

About (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one

(1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one (PubChem CID 16757188) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one.

Molecular Properties

Compound Name(1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
PubChem CID16757188
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H36O5/c1-15-17-10-11-27(3)21(19(17)12-23-18(15)6-5-7-25(29)32-23)8-9-22(27)20-14-31-28(4)13-24(20)33-26(30)16(28)2/h5-6,17,19-24H,2,7-14H2,1,3-4H3/t17-,19-,20+,21+,22-,23-,24-,27+,28-/m1/s1
InChIKeyCNWDLTNXJPRUTP-JRQGXBBXSA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one with MolForge

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Related Compounds

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CID 71664733
(5S,7S,9R)-5-hydroxy-2,16-dimethyl-15-[(4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 23634468
(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 172883502
(1R,4R,5R,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984083
(1S,4R,5S,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984085
(3aS,5aR,8R,8aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162910718
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate
CID 11968399
(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
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(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-11,13-dien-15-one
CID 162966421
4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-13-one
CID 123341921

Frequently Asked Questions

What is the IUPAC name of (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one?
The IUPAC name of (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one (CID 16757188) is (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one.
What is the SMILES notation for (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one?
The canonical SMILES for (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one is C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC(=O)CC=CC4=C(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one?
The InChIKey is CNWDLTNXJPRUTP-JRQGXBBXSA-N. The full InChI is InChI=1S/C28H36O5/c1-15-17-10-11-27(3)21(19(17)12-23-18(15)6-5-7-25(29)32-23)8-9-22(27)20-14-31-28(4)13-24(20)33-26(30)16(28)2/h5-6,17,19-24H,2,7-14H2,1,3-4H3/t17-,19-,20+,21+,22-,23-,24-,27+,28-/m1/s1.
What are the key properties of (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one?
(1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one has a molecular weight of 452.59 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one is sourced from PubChem (CID 16757188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).