(1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione

C20H28O3 — CID 10829223

IUPAC(1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione
SMILESCC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)C)[C@H]3C[C@H]3O[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-10(2)12-6-17(22)19(4)9-13-11(3)16(21)7-15(13)20(5)18(23-20)8-14(12)19/h10,12,14-15,18H,6-9H2,1-5H3/t12-,14+,15+,18+,19-,20-/m0/s1
InChIKeyHBAXQDCUBUUJCH-DMYWNUKNSA-N
MW316.44 g/mol
LogP3.71
Rot. Bonds1

About (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione

(1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione (PubChem CID 10829223) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione.

Molecular Properties

Compound Name(1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione
PubChem CID10829223
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione
SMILESCC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)C)[C@H]3C[C@H]3O[C@@]3(C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-10(2)12-6-17(22)19(4)9-13-11(3)16(21)7-15(13)20(5)18(23-20)8-14(12)19/h10,12,14-15,18H,6-9H2,1-5H3/t12-,14+,15+,18+,19-,20-/m0/s1
InChIKeyHBAXQDCUBUUJCH-DMYWNUKNSA-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,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione?
The IUPAC name of (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione (CID 10829223) is (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione.
What is the SMILES notation for (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione?
The canonical SMILES for (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione is CC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)C)[C@H]3C[C@H]3O[C@@]3(C)[C@@H]2CC1=O.
What is the InChIKey of (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione?
The InChIKey is HBAXQDCUBUUJCH-DMYWNUKNSA-N. The full InChI is InChI=1S/C20H28O3/c1-10(2)12-6-17(22)19(4)9-13-11(3)16(21)7-15(13)20(5)18(23-20)8-14(12)19/h10,12,14-15,18H,6-9H2,1-5H3/t12-,14+,15+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione?
(1R,2S,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-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,4R,6R,7S,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadec-12-ene-9,14-dione is sourced from PubChem (CID 10829223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).