(1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol

C29H44O3Si — CID 51055207

IUPAC(1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol
SMILESC=C1[C@@]23[C@H](O)CCC[C@@]2(C)[C@]1([C@@H]1C[C@H]1COCc1ccccc1)C[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44O3Si/c1-20-28(23-16-22(23)19-31-18-21-12-9-8-10-13-21)17-25(32-33(6,7)26(2,3)4)29(20)24(30)14-11-15-27(28,29)5/h8-10,12-13,22-25,30H,1,11,14-19H2,2-7H3/t22-,23+,24+,25-,27-,28+,29-/m0/s1
InChIKeyMBQOCVHNXVUNOB-GPIBSRMVSA-N
MW468.75 g/mol
LogP6.73
Rot. Bonds7

About (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol

(1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol (PubChem CID 51055207) has the molecular formula C29H44O3Si and a molecular weight of 468.75 g/mol. Its IUPAC name is (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol.

Molecular Properties

Compound Name(1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol
PubChem CID51055207
Molecular FormulaC29H44O3Si
Molecular Weight468.75 g/mol
Exact Mass468.31
IUPAC Name(1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol
SMILESC=C1[C@@]23[C@H](O)CCC[C@@]2(C)[C@]1([C@@H]1C[C@H]1COCc1ccccc1)C[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44O3Si/c1-20-28(23-16-22(23)19-31-18-21-12-9-8-10-13-21)17-25(32-33(6,7)26(2,3)4)29(20)24(30)14-11-15-27(28,29)5/h8-10,12-13,22-25,30H,1,11,14-19H2,2-7H3/t22-,23+,24+,25-,27-,28+,29-/m0/s1
InChIKeyMBQOCVHNXVUNOB-GPIBSRMVSA-N
XLogP6.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol?
The IUPAC name of (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol (CID 51055207) is (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol.
What is the SMILES notation for (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol?
The canonical SMILES for (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol is C=C1[C@@]23[C@H](O)CCC[C@@]2(C)[C@]1([C@@H]1C[C@H]1COCc1ccccc1)C[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol?
The InChIKey is MBQOCVHNXVUNOB-GPIBSRMVSA-N. The full InChI is InChI=1S/C29H44O3Si/c1-20-28(23-16-22(23)19-31-18-21-12-9-8-10-13-21)17-25(32-33(6,7)26(2,3)4)29(20)24(30)14-11-15-27(28,29)5/h8-10,12-13,22-25,30H,1,11,14-19H2,2-7H3/t22-,23+,24+,25-,27-,28+,29-/m0/s1.
What are the key properties of (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol?
(1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol has a molecular weight of 468.75 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]tricyclo[5.2.1.01,6]decan-2-ol is sourced from PubChem (CID 51055207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).