(1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one

C20H30O2 — CID 101195764

IUPAC(1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one
SMILESCC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)C[C@H]4O[C@@]4(C)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H30O2/c1-12(2)13-10-15(21)19(4)9-8-18(3)11-16-20(5,22-16)7-6-14(18)17(13)19/h10,12,14,16-17H,6-9,11H2,1-5H3/t14-,16-,17-,18+,19-,20+/m1/s1
InChIKeyBFGODRWMJQEXTO-IOFZNDEASA-N
MW302.46 g/mol
LogP4.53
Rot. Bonds1

About (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one

(1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one (PubChem CID 101195764) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one.

Molecular Properties

Compound Name(1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one
PubChem CID101195764
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one
SMILESCC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)C[C@H]4O[C@@]4(C)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H30O2/c1-12(2)13-10-15(21)19(4)9-8-18(3)11-16-20(5,22-16)7-6-14(18)17(13)19/h10,12,14,16-17H,6-9,11H2,1-5H3/t14-,16-,17-,18+,19-,20+/m1/s1
InChIKeyBFGODRWMJQEXTO-IOFZNDEASA-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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
The IUPAC name of (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one (CID 101195764) is (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one.
What is the SMILES notation for (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
The canonical SMILES for (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one is CC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)C[C@H]4O[C@@]4(C)CC[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
The InChIKey is BFGODRWMJQEXTO-IOFZNDEASA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)13-10-15(21)19(4)9-8-18(3)11-16-20(5,22-16)7-6-14(18)17(13)19/h10,12,14,16-17H,6-9,11H2,1-5H3/t14-,16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
(1R,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-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,2S,6S,9S,11R,13S)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one is sourced from PubChem (CID 101195764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).