(1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

C20H30O3 — CID 139583133

IUPAC(1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
SMILESCO[C@@]1(C)C[C@H](O)[C@@]2(C)C[C@]34[C@H](C)C=CC(=O)[C@@]3(C)CC[C@@H]4[C@H]21
InChIInChI=1S/C20H30O3/c1-12-6-7-14(21)18(3)9-8-13-16-17(2,11-20(12,13)18)15(22)10-19(16,4)23-5/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyCZARTLVUATUXRJ-ABMKFVPVSA-N
MW318.46 g/mol
LogP3.36
Rot. Bonds1

About (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

(1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (PubChem CID 139583133) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.

Molecular Properties

Compound Name(1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
PubChem CID139583133
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
SMILESCO[C@@]1(C)C[C@H](O)[C@@]2(C)C[C@]34[C@H](C)C=CC(=O)[C@@]3(C)CC[C@@H]4[C@H]21
InChIInChI=1S/C20H30O3/c1-12-6-7-14(21)18(3)9-8-13-16-17(2,11-20(12,13)18)15(22)10-19(16,4)23-5/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyCZARTLVUATUXRJ-ABMKFVPVSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The IUPAC name of (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (CID 139583133) is (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.
What is the SMILES notation for (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The canonical SMILES for (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one is CO[C@@]1(C)C[C@H](O)[C@@]2(C)C[C@]34[C@H](C)C=CC(=O)[C@@]3(C)CC[C@@H]4[C@H]21.
What is the InChIKey of (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The InChIKey is CZARTLVUATUXRJ-ABMKFVPVSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-6-7-14(21)18(3)9-8-13-16-17(2,11-20(12,13)18)15(22)10-19(16,4)23-5/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
(1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one has a molecular weight of 318.46 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R,10R,11S,13S,14S)-13-hydroxy-11-methoxy-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one is sourced from PubChem (CID 139583133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).