(9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one

C15H16O2 — CID 135045524

IUPAC(9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one
SMILESCC1=C2Cc3c(C)coc3C(=O)[C@@]2(C)[C@@H]2C[C@H]12
InChIInChI=1S/C15H16O2/c1-7-6-17-13-9(7)4-11-8(2)10-5-12(10)15(11,3)14(13)16/h6,10,12H,4-5H2,1-3H3/t10-,12-,15-/m1/s1
InChIKeyJVBXLJLNZSKRPA-IXPVHAAZSA-N
MW228.29 g/mol
LogP3.30
Rot. Bonds

About (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one

(9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one (PubChem CID 135045524) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one.

Molecular Properties

Compound Name(9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one
PubChem CID135045524
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one
SMILESCC1=C2Cc3c(C)coc3C(=O)[C@@]2(C)[C@@H]2C[C@H]12
InChIInChI=1S/C15H16O2/c1-7-6-17-13-9(7)4-11-8(2)10-5-12(10)15(11,3)14(13)16/h6,10,12H,4-5H2,1-3H3/t10-,12-,15-/m1/s1
InChIKeyJVBXLJLNZSKRPA-IXPVHAAZSA-N
XLogP3.30
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one?
The IUPAC name of (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one (CID 135045524) is (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one.
What is the SMILES notation for (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one?
The canonical SMILES for (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one is CC1=C2Cc3c(C)coc3C(=O)[C@@]2(C)[C@@H]2C[C@H]12.
What is the InChIKey of (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one?
The InChIKey is JVBXLJLNZSKRPA-IXPVHAAZSA-N. The full InChI is InChI=1S/C15H16O2/c1-7-6-17-13-9(7)4-11-8(2)10-5-12(10)15(11,3)14(13)16/h6,10,12H,4-5H2,1-3H3/t10-,12-,15-/m1/s1.
What are the key properties of (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one?
(9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one has a molecular weight of 228.29 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,12S)-4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-8-one is sourced from PubChem (CID 135045524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).