(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one

C16H22O2 — CID 135069946

IUPAC(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one
SMILESCOC1C[C@@H]2CCCC(=O)[C@@]23C[C@@H]2C=CC[C@@H]2[C@@H]13
InChIInChI=1S/C16H22O2/c1-18-13-8-11-5-3-7-14(17)16(11)9-10-4-2-6-12(10)15(13)16/h2,4,10-13,15H,3,5-9H2,1H3/t10-,11-,12-,13?,15-,16+/m0/s1
InChIKeyGTODHBXRROWPEC-ZERYQFEMSA-N
MW246.35 g/mol
LogP2.97
Rot. Bonds1

About (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one

(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one (PubChem CID 135069946) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one.

Molecular Properties

Compound Name(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one
PubChem CID135069946
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one
SMILESCOC1C[C@@H]2CCCC(=O)[C@@]23C[C@@H]2C=CC[C@@H]2[C@@H]13
InChIInChI=1S/C16H22O2/c1-18-13-8-11-5-3-7-14(17)16(11)9-10-4-2-6-12(10)15(13)16/h2,4,10-13,15H,3,5-9H2,1H3/t10-,11-,12-,13?,15-,16+/m0/s1
InChIKeyGTODHBXRROWPEC-ZERYQFEMSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one with MolForge

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Related Compounds

Conidiogenone G
CID 25223314
(1S,3R,7S,9Z,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,9-dien-2-one
CID 10734222
(1R,4R,5S,11S,14R)-5,7-dimethyl-5-(4-methylpent-3-enyl)-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
CID 71614593
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(1S,6S,8S,9R,10S,14R)-8-hydroxy-4-methyltetracyclo[7.6.0.01,6.010,14]pentadeca-3,12-dien-2-one
CID 101216581
(1S,2R,8R,11R,14R)-2,5-dimethyl-2-(4-methylpent-3-enyl)-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135067200
(5R,8R,11S)-11-methoxy-2,6,6,8-tetramethyltricyclo[6.3.0.01,5]undec-2-en-4-one
CID 101607655
(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione
CID 10519619
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10609082
(1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one
CID 10829104
(1S,6S,8S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one
CID 10955853
(1S,2S,3R,6R,7R)-3-hydroxy-4,4-dimethyltricyclo[5.2.1.02,6]dec-8-en-10-one
CID 10987098

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one?
The IUPAC name of (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one (CID 135069946) is (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one.
What is the SMILES notation for (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one?
The canonical SMILES for (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one is COC1C[C@@H]2CCCC(=O)[C@@]23C[C@@H]2C=CC[C@@H]2[C@@H]13.
What is the InChIKey of (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one?
The InChIKey is GTODHBXRROWPEC-ZERYQFEMSA-N. The full InChI is InChI=1S/C16H22O2/c1-18-13-8-11-5-3-7-14(17)16(11)9-10-4-2-6-12(10)15(13)16/h2,4,10-13,15H,3,5-9H2,1H3/t10-,11-,12-,13?,15-,16+/m0/s1.
What are the key properties of (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one?
(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one is sourced from PubChem (CID 135069946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).