(1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one

C20H30O2 — CID 155929669

IUPAC(1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one
SMILESC=C(C)[C@@H]1CC[C@@]23C[C@H]4C[C@@H](OC)C[C@H]4[C@]2(C)C(=O)C[C@@]13C
InChIInChI=1S/C20H30O2/c1-12(2)15-6-7-20-10-13-8-14(22-5)9-16(13)19(20,4)17(21)11-18(15,20)3/h13-16H,1,6-11H2,2-5H3/t13-,14-,15+,16-,18+,19-,20+/m1/s1
InChIKeyBDQMPPMJFMMVLR-CNRZMOCLSA-N
MW302.46 g/mol
LogP4.39
Rot. Bonds2

About (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one

(1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one (PubChem CID 155929669) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one.

Molecular Properties

Compound Name(1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one
PubChem CID155929669
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one
SMILESC=C(C)[C@@H]1CC[C@@]23C[C@H]4C[C@@H](OC)C[C@H]4[C@]2(C)C(=O)C[C@@]13C
InChIInChI=1S/C20H30O2/c1-12(2)15-6-7-20-10-13-8-14(22-5)9-16(13)19(20,4)17(21)11-18(15,20)3/h13-16H,1,6-11H2,2-5H3/t13-,14-,15+,16-,18+,19-,20+/m1/s1
InChIKeyBDQMPPMJFMMVLR-CNRZMOCLSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
The IUPAC name of (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one (CID 155929669) is (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one.
What is the SMILES notation for (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
The canonical SMILES for (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one is C=C(C)[C@@H]1CC[C@@]23C[C@H]4C[C@@H](OC)C[C@H]4[C@]2(C)C(=O)C[C@@]13C.
What is the InChIKey of (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
The InChIKey is BDQMPPMJFMMVLR-CNRZMOCLSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)15-6-7-20-10-13-8-14(22-5)9-16(13)19(20,4)17(21)11-18(15,20)3/h13-16H,1,6-11H2,2-5H3/t13-,14-,15+,16-,18+,19-,20+/m1/s1.
What are the key properties of (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one?
(1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one has a molecular weight of 302.46 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-12-prop-1-en-2-yltetracyclo[6.6.0.01,11.03,7]tetradecan-9-one is sourced from PubChem (CID 155929669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).