(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one

C15H22O2 — CID 11379321

IUPAC(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one
SMILESC[C@H]1CC[C@H]2[C@H]3C[C@@H]4[C@H](OC3=O)C(C)(C)C[C@]412
InChIInChI=1S/C15H22O2/c1-8-4-5-10-9-6-11-12(17-13(9)16)14(2,3)7-15(8,10)11/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,15-/m0/s1
InChIKeyRRCZVJYNAMJRQK-QPWDUIONSA-N
MW234.34 g/mol
LogP3.01
Rot. Bonds

About (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one

(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one (PubChem CID 11379321) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one.

Molecular Properties

Compound Name(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one
PubChem CID11379321
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one
SMILESC[C@H]1CC[C@H]2[C@H]3C[C@@H]4[C@H](OC3=O)C(C)(C)C[C@]412
InChIInChI=1S/C15H22O2/c1-8-4-5-10-9-6-11-12(17-13(9)16)14(2,3)7-15(8,10)11/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,15-/m0/s1
InChIKeyRRCZVJYNAMJRQK-QPWDUIONSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one?
The IUPAC name of (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one (CID 11379321) is (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one.
What is the SMILES notation for (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one?
The canonical SMILES for (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one is C[C@H]1CC[C@H]2[C@H]3C[C@@H]4[C@H](OC3=O)C(C)(C)C[C@]412.
What is the InChIKey of (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one?
The InChIKey is RRCZVJYNAMJRQK-QPWDUIONSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-4-5-10-9-6-11-12(17-13(9)16)14(2,3)7-15(8,10)11/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,15-/m0/s1.
What are the key properties of (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one?
(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one has a molecular weight of 234.34 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one is sourced from PubChem (CID 11379321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).