(1R,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-one

C29H42O3Si — CID 51055175

IUPAC(1R,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-one
SMILESC=C1[C@@]23C(=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/C29H42O3Si/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/h8-10,12-13,22-23,25H,1,11,14-19H2,2-7H3/t22-,23+,25-,27-,28+,29-/m0/s1
InChIKeyNOHHDELXGCYSHZ-CISSFNATSA-N
MW466.74 g/mol
LogP6.94
Rot. Bonds7

About (1R,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-one

(1R,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-one (PubChem CID 51055175) has the molecular formula C29H42O3Si and a molecular weight of 466.74 g/mol. Its IUPAC name is (1R,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-one.

Molecular Properties

Compound Name(1R,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-one
PubChem CID51055175
Molecular FormulaC29H42O3Si
Molecular Weight466.74 g/mol
Exact Mass466.29
IUPAC Name(1R,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-one
SMILESC=C1[C@@]23C(=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/C29H42O3Si/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/h8-10,12-13,22-23,25H,1,11,14-19H2,2-7H3/t22-,23+,25-,27-,28+,29-/m0/s1
InChIKeyNOHHDELXGCYSHZ-CISSFNATSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,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-one?
The IUPAC name of (1R,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-one (CID 51055175) is (1R,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-one.
What is the SMILES notation for (1R,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-one?
The canonical SMILES for (1R,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-one is C=C1[C@@]23C(=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 (1R,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-one?
The InChIKey is NOHHDELXGCYSHZ-CISSFNATSA-N. The full InChI is InChI=1S/C29H42O3Si/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/h8-10,12-13,22-23,25H,1,11,14-19H2,2-7H3/t22-,23+,25-,27-,28+,29-/m0/s1.
What are the key properties of (1R,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-one?
(1R,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-one has a molecular weight of 466.74 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,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-one is sourced from PubChem (CID 51055175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).