(1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione

C20H28O3 — CID 10990724

IUPAC(1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)CC(=O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12
InChIInChI=1S/C20H28O3/c1-11(2)12-8-14(21)19(4)7-6-18(3)10-15(22)20(5)16(23-20)9-13(18)17(12)19/h8,11,13,16-17H,6-7,9-10H2,1-5H3/t13-,16-,17-,18+,19-,20+/m1/s1
InChIKeyDVIMEOVOBKGNNT-FAQOMCGWSA-N
MW316.44 g/mol
LogP3.71
Rot. Bonds1

About (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione

(1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione (PubChem CID 10990724) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione.

Molecular Properties

Compound Name(1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione
PubChem CID10990724
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)CC(=O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12
InChIInChI=1S/C20H28O3/c1-11(2)12-8-14(21)19(4)7-6-18(3)10-15(22)20(5)16(23-20)9-13(18)17(12)19/h8,11,13,16-17H,6-7,9-10H2,1-5H3/t13-,16-,17-,18+,19-,20+/m1/s1
InChIKeyDVIMEOVOBKGNNT-FAQOMCGWSA-N
XLogP3.71
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione?
The IUPAC name of (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione (CID 10990724) is (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione.
What is the SMILES notation for (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione?
The canonical SMILES for (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione is CC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)CC(=O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione?
The InChIKey is DVIMEOVOBKGNNT-FAQOMCGWSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)12-8-14(21)19(4)7-6-18(3)10-15(22)20(5)16(23-20)9-13(18)17(12)19/h8,11,13,16-17H,6-7,9-10H2,1-5H3/t13-,16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione?
(1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione has a molecular weight of 316.44 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,11-dione is sourced from PubChem (CID 10990724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).