(1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one

C20H30O2 — CID 10063509

IUPAC(1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one
SMILESCC(C)C1=CC[C@]2(C)C(=O)C[C@]3(C)C[C@@H]4O[C@]4(C)CC[C@H]3[C@H]12
InChIInChI=1S/C20H30O2/c1-12(2)13-6-8-19(4)15(21)10-18(3)11-16-20(5,22-16)9-7-14(18)17(13)19/h6,12,14,16-17H,7-11H2,1-5H3/t14-,16-,17-,18+,19+,20+/m0/s1
InChIKeyQHNAUKRTMMVXFK-DAJYORATSA-N
MW302.46 g/mol
LogP4.53
Rot. Bonds1

About (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one

(1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one (PubChem CID 10063509) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one.

Molecular Properties

Compound Name(1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one
PubChem CID10063509
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one
SMILESCC(C)C1=CC[C@]2(C)C(=O)C[C@]3(C)C[C@@H]4O[C@]4(C)CC[C@H]3[C@H]12
InChIInChI=1S/C20H30O2/c1-12(2)13-6-8-19(4)15(21)10-18(3)11-16-20(5,22-16)9-7-14(18)17(13)19/h6,12,14,16-17H,7-11H2,1-5H3/t14-,16-,17-,18+,19+,20+/m0/s1
InChIKeyQHNAUKRTMMVXFK-DAJYORATSA-N
XLogP4.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one?
The IUPAC name of (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one (CID 10063509) is (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one.
What is the SMILES notation for (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one?
The canonical SMILES for (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one is CC(C)C1=CC[C@]2(C)C(=O)C[C@]3(C)C[C@@H]4O[C@]4(C)CC[C@H]3[C@H]12.
What is the InChIKey of (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one?
The InChIKey is QHNAUKRTMMVXFK-DAJYORATSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)13-6-8-19(4)15(21)10-18(3)11-16-20(5,22-16)9-7-14(18)17(13)19/h6,12,14,16-17H,7-11H2,1-5H3/t14-,16-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one?
(1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one has a molecular weight of 302.46 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-one is sourced from PubChem (CID 10063509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).