(1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol

C23H30O3 — CID 51055199

IUPAC(1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol
SMILESC=C1[C@@]23[C@H](O)CCC[C@@]2(C)[C@]1([C@@H]1C[C@H]1COCc1ccccc1)C[C@@H]3O
InChIInChI=1S/C23H30O3/c1-15-22(12-20(25)23(15)19(24)9-6-10-21(22,23)2)18-11-17(18)14-26-13-16-7-4-3-5-8-16/h3-5,7-8,17-20,24-25H,1,6,9-14H2,2H3/t17-,18+,19+,20-,21-,22+,23-/m0/s1
InChIKeySUCYCHCDRRNODX-YACACONYSA-N
MW354.49 g/mol
LogP3.70
Rot. Bonds5

About (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol

(1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol (PubChem CID 51055199) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol.

Molecular Properties

Compound Name(1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol
PubChem CID51055199
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol
SMILESC=C1[C@@]23[C@H](O)CCC[C@@]2(C)[C@]1([C@@H]1C[C@H]1COCc1ccccc1)C[C@@H]3O
InChIInChI=1S/C23H30O3/c1-15-22(12-20(25)23(15)19(24)9-6-10-21(22,23)2)18-11-17(18)14-26-13-16-7-4-3-5-8-16/h3-5,7-8,17-20,24-25H,1,6,9-14H2,2H3/t17-,18+,19+,20-,21-,22+,23-/m0/s1
InChIKeySUCYCHCDRRNODX-YACACONYSA-N
XLogP3.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol?
The IUPAC name of (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol (CID 51055199) is (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol.
What is the SMILES notation for (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol?
The canonical SMILES for (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol is C=C1[C@@]23[C@H](O)CCC[C@@]2(C)[C@]1([C@@H]1C[C@H]1COCc1ccccc1)C[C@@H]3O.
What is the InChIKey of (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol?
The InChIKey is SUCYCHCDRRNODX-YACACONYSA-N. The full InChI is InChI=1S/C23H30O3/c1-15-22(12-20(25)23(15)19(24)9-6-10-21(22,23)2)18-11-17(18)14-26-13-16-7-4-3-5-8-16/h3-5,7-8,17-20,24-25H,1,6,9-14H2,2H3/t17-,18+,19+,20-,21-,22+,23-/m0/s1.
What are the key properties of (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol?
(1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol has a molecular weight of 354.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,9S)-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decane-2,9-diol is sourced from PubChem (CID 51055199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).