(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C27H46O2Si — CID 53348338

IUPAC(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCC#C[C@@H]1[C@H](C)C(=O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H](CC=C(C)C)[C@]12C
InChIInChI=1S/C27H46O2Si/c1-12-13-22-20(5)24(28)17-23-25(29-30(10,11)26(6,7)8)16-19(4)21(27(22,23)9)15-14-18(2)3/h14,19-23,25H,15-17H2,1-11H3/t19-,20-,21+,22+,23-,25-,27+/m0/s1
InChIKeyDXXWONVVJDYIAP-UCHBVNFESA-N
MW430.75 g/mol
LogP7.26
Rot. Bonds4

About (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 53348338) has the molecular formula C27H46O2Si and a molecular weight of 430.75 g/mol. Its IUPAC name is (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID53348338
Molecular FormulaC27H46O2Si
Molecular Weight430.75 g/mol
Exact Mass430.33
IUPAC Name(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCC#C[C@@H]1[C@H](C)C(=O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H](CC=C(C)C)[C@]12C
InChIInChI=1S/C27H46O2Si/c1-12-13-22-20(5)24(28)17-23-25(29-30(10,11)26(6,7)8)16-19(4)21(27(22,23)9)15-14-18(2)3/h14,19-23,25H,15-17H2,1-11H3/t19-,20-,21+,22+,23-,25-,27+/m0/s1
InChIKeyDXXWONVVJDYIAP-UCHBVNFESA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59214813
(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 10891740
(4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 53348336
(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-3-prop-2-enyl-4-prop-1-ynyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 53348339
(1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one
CID 53348341
methyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
CID 72958846
2-((1S,4aR,6S,8aR)-6-((tert-butyldimethylsilyl)oxy)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)acetaldehyde
CID 127054598
(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-2,4-dimethylcyclohex-2-en-1-one
CID 134865395
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,8,8-trimethyl-3,4a,4b,5,6,7,10,10a-octahydro-1H-phenanthren-4-one
CID 134901647
6-Hydroxy-5,5,9-trimethyl-16-trimethylsilyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-diene-13,14-dione
CID 134953419
(4bS,7S,8aR,10aS)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 135019576

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 53348338) is (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is CC#C[C@@H]1[C@H](C)C(=O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H](CC=C(C)C)[C@]12C.
What is the InChIKey of (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is DXXWONVVJDYIAP-UCHBVNFESA-N. The full InChI is InChI=1S/C27H46O2Si/c1-12-13-22-20(5)24(28)17-23-25(29-30(10,11)26(6,7)8)16-19(4)21(27(22,23)9)15-14-18(2)3/h14,19-23,25H,15-17H2,1-11H3/t19-,20-,21+,22+,23-,25-,27+/m0/s1.
What are the key properties of (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 430.75 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 53348338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).