[(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate

C18H20O3 — CID 139054014

IUPAC[(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate
SMILESCC(=O)OC1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@@H]3C1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C18H20O3/c1-8(19)21-18-15-11-4-2-9(6-11)13(15)17(20)14-10-3-5-12(7-10)16(14)18/h2-5,9-16,18H,6-7H2,1H3/t9-,10-,11+,12+,13-,14-,15+,16+/m1/s1
InChIKeyFWQJDXYVXBIGSE-DDJMUGOQSA-N
MW284.36 g/mol
LogP2.38
Rot. Bonds1

About [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate

[(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate (PubChem CID 139054014) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate
PubChem CID139054014
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name[(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate
SMILESCC(=O)OC1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@@H]3C1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C18H20O3/c1-8(19)21-18-15-11-4-2-9(6-11)13(15)17(20)14-10-3-5-12(7-10)16(14)18/h2-5,9-16,18H,6-7H2,1H3/t9-,10-,11+,12+,13-,14-,15+,16+/m1/s1
InChIKeyFWQJDXYVXBIGSE-DDJMUGOQSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate with MolForge

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Related Compounds

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CID 634903
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CID 101610239
(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one
CID 163195256
5-Methyl-5-(menthoxycarbonyl)bicyclo[2.2.1]hept-2-ene
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17-Oxo-5alpha-androst-6-en-3beta-yl acetate
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CID 57793474
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate?
The IUPAC name of [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate (CID 139054014) is [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate.
What is the SMILES notation for [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate?
The canonical SMILES for [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate is CC(=O)OC1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@@H]3C1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate?
The InChIKey is FWQJDXYVXBIGSE-DDJMUGOQSA-N. The full InChI is InChI=1S/C18H20O3/c1-8(19)21-18-15-11-4-2-9(6-11)13(15)17(20)14-10-3-5-12(7-10)16(14)18/h2-5,9-16,18H,6-7H2,1H3/t9-,10-,11+,12+,13-,14-,15+,16+/m1/s1.
What are the key properties of [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate?
[(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate has a molecular weight of 284.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5R,8S,9R,11R,12S)-10-oxo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dienyl] acetate is sourced from PubChem (CID 139054014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).