(1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one

C18H26O3 — CID 11109049

IUPAC(1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one
SMILESCC1=CCC[C@]2(C)[C@H]3C[C@@H]4O[C@]4(C)C(=O)[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C18H26O3/c1-10-6-5-7-16(2)11(10)8-13(19)17(3)12(16)9-14-18(4,21-14)15(17)20/h6,11-14,19H,5,7-9H2,1-4H3/t11-,12+,13-,14-,16-,17-,18-/m0/s1
InChIKeyHGDQNISHNSZISW-YMGSHYCDSA-N
MW290.40 g/mol
LogP2.87
Rot. Bonds

About (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one

(1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one (PubChem CID 11109049) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one.

Molecular Properties

Compound Name(1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one
PubChem CID11109049
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one
SMILESCC1=CCC[C@]2(C)[C@H]3C[C@@H]4O[C@]4(C)C(=O)[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C18H26O3/c1-10-6-5-7-16(2)11(10)8-13(19)17(3)12(16)9-14-18(4,21-14)15(17)20/h6,11-14,19H,5,7-9H2,1-4H3/t11-,12+,13-,14-,16-,17-,18-/m0/s1
InChIKeyHGDQNISHNSZISW-YMGSHYCDSA-N
XLogP2.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one?
The IUPAC name of (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one (CID 11109049) is (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one.
What is the SMILES notation for (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one?
The canonical SMILES for (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one is CC1=CCC[C@]2(C)[C@H]3C[C@@H]4O[C@]4(C)C(=O)[C@]3(C)[C@@H](O)C[C@@H]12.
What is the InChIKey of (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one?
The InChIKey is HGDQNISHNSZISW-YMGSHYCDSA-N. The full InChI is InChI=1S/C18H26O3/c1-10-6-5-7-16(2)11(10)8-13(19)17(3)12(16)9-14-18(4,21-14)15(17)20/h6,11-14,19H,5,7-9H2,1-4H3/t11-,12+,13-,14-,16-,17-,18-/m0/s1.
What are the key properties of (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one?
(1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one has a molecular weight of 290.40 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one is sourced from PubChem (CID 11109049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).