(1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one

C20H30O2 — CID 102316297

IUPAC(1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)CC(=O)[C@@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C20H30O2/c1-12(2)13-6-9-19(4)14(13)7-8-18(3)11-16(21)20(5)17(22-20)10-15(18)19/h13-15,17H,1,6-11H2,2-5H3/t13-,14+,15+,17-,18+,19+,20+/m0/s1
InChIKeyNWFRKUSAZFQODI-AEQHSMIFSA-N
MW302.46 g/mol
LogP4.53
Rot. Bonds1

About (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one

(1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one (PubChem CID 102316297) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one.

Molecular Properties

Compound Name(1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one
PubChem CID102316297
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)CC(=O)[C@@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C20H30O2/c1-12(2)13-6-9-19(4)14(13)7-8-18(3)11-16(21)20(5)17(22-20)10-15(18)19/h13-15,17H,1,6-11H2,2-5H3/t13-,14+,15+,17-,18+,19+,20+/m0/s1
InChIKeyNWFRKUSAZFQODI-AEQHSMIFSA-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 (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one?
The IUPAC name of (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one (CID 102316297) is (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one.
What is the SMILES notation for (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one?
The canonical SMILES for (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one is C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)CC(=O)[C@@]3(C)O[C@H]3C[C@H]12.
What is the InChIKey of (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one?
The InChIKey is NWFRKUSAZFQODI-AEQHSMIFSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)13-6-9-19(4)14(13)7-8-18(3)11-16(21)20(5)17(22-20)10-15(18)19/h13-15,17H,1,6-11H2,2-5H3/t13-,14+,15+,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one?
(1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-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 (1R,2R,5R,6R,9R,12S,14S)-2,9,12-trimethyl-5-prop-1-en-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadecan-11-one is sourced from PubChem (CID 102316297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).