(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

C21H38O2Si — CID 57079267

IUPAC(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
SMILESCC=C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C21H38O2Si/c1-8-9-16-12-17-11-10-15(2)18(20(17)19(22)13-16)14-23-24(6,7)21(3,4)5/h8-11,15-20,22H,12-14H2,1-7H3/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyCBWCKCAJFWLEGJ-RABCQHRBSA-N
MW350.62 g/mol
LogP5.41
Rot. Bonds4

About (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (PubChem CID 57079267) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
PubChem CID57079267
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
SMILESCC=C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C21H38O2Si/c1-8-9-16-12-17-11-10-15(2)18(20(17)19(22)13-16)14-23-24(6,7)21(3,4)5/h8-11,15-20,22H,12-14H2,1-7H3/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyCBWCKCAJFWLEGJ-RABCQHRBSA-N
XLogP5.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The IUPAC name of (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (CID 57079267) is (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol is CC=C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The InChIKey is CBWCKCAJFWLEGJ-RABCQHRBSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-8-9-16-12-17-11-10-15(2)18(20(17)19(22)13-16)14-23-24(6,7)21(3,4)5/h8-11,15-20,22H,12-14H2,1-7H3/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
(1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol has a molecular weight of 350.62 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aR,7S,8S,8aS)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-prop-1-enyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol is sourced from PubChem (CID 57079267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).