[(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol

C22H40O2Si — CID 152750890

IUPAC[(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol
SMILESC/C=C/[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C22H40O2Si/c1-9-12-22(6)13-17-11-10-16(2)18(15-23)20(17)19(14-22)24-25(7,8)21(3,4)5/h9-12,16-20,23H,13-15H2,1-8H3/b12-9+/t16-,17-,18-,19-,20-,22-/m0/s1
InChIKeyQBNRQSYQRHEWSD-XIPBIYAJSA-N
MW364.65 g/mol
LogP5.80
Rot. Bonds4

About [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol

[(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol (PubChem CID 152750890) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol
PubChem CID152750890
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name[(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol
SMILESC/C=C/[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C22H40O2Si/c1-9-12-22(6)13-17-11-10-16(2)18(15-23)20(17)19(14-22)24-25(7,8)21(3,4)5/h9-12,16-20,23H,13-15H2,1-8H3/b12-9+/t16-,17-,18-,19-,20-,22-/m0/s1
InChIKeyQBNRQSYQRHEWSD-XIPBIYAJSA-N
XLogP5.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 55.80
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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Related Compounds

[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360
(1R,2S,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-1H-naphthalen-2-ol
CID 91597702
(1R,4S,4aS,8aS)-4-(tert-Butyl-dimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol
CID 178308
(1S,4R,5R)-4-[(3S,5E,7S,9E,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,9,13,17-tetraenyl]-3,3,5-trimethylcyclohexan-1-ol
CID 132990872
(1S,4R,5R)-4-[(3S,5E,7S,9E,12S,13E,16S)-18-[(1R,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,9,13-trienyl]-3,3,5-trimethylcyclohexan-1-ol
CID 132990873
(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16R,17E)-18-[(1S,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13,17-trienyl]-3,3,5-trimethylcyclohexan-1-ol
CID 132990876
(1S,4R,5R)-4-[(3S,5E,7S,12S,13E,16S)-18-[(1R,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13-dienyl]-3,3,5-trimethylcyclohexan-1-ol
CID 132990877
(1S,4R,5R)-4-[(3S,5Z,7S,12S,13E,16S)-18-[(1R,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-5,13-dienyl]-3,3,5-trimethylcyclohexan-1-ol
CID 133053544
(1S,4R,5R)-4-[(E,3R,7S,12S,16S)-18-[(1R,4R,5S)-4-hydroxy-2,2,5-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-13-enyl]-3,3,5-trimethylcyclohexan-1-ol
CID 133053545
3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
CID 10717812
[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
CID 71545848
(4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol
CID 91357657

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol?
The IUPAC name of [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol (CID 152750890) is [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol?
The canonical SMILES for [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol is C/C=C/[C@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol?
The InChIKey is QBNRQSYQRHEWSD-XIPBIYAJSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-9-12-22(6)13-17-11-10-16(2)18(15-23)20(17)19(14-22)24-25(7,8)21(3,4)5/h9-12,16-20,23H,13-15H2,1-8H3/b12-9+/t16-,17-,18-,19-,20-,22-/m0/s1.
What are the key properties of [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol?
[(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol has a molecular weight of 364.65 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol is sourced from PubChem (CID 152750890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).