[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol

C26H46O2Si — CID 10811991

IUPAC[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol
SMILESCC(C)C1=C2[C@@H]3CC=C(CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C26H46O2Si/c1-18(2)20-12-13-25(6)14-15-26(7)21(23(20)25)11-10-19(17-27)16-22(26)28-29(8,9)24(3,4)5/h10,18,21-22,27H,11-17H2,1-9H3/t21-,22+,25+,26+/m0/s1
InChIKeyYBIHDEHRYOEDSI-QTDJFWLRSA-N
MW418.74 g/mol
LogP7.26
Rot. Bonds4

About [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol

[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol (PubChem CID 10811991) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol.

Molecular Properties

Compound Name[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol
PubChem CID10811991
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Name[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol
SMILESCC(C)C1=C2[C@@H]3CC=C(CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C26H46O2Si/c1-18(2)20-12-13-25(6)14-15-26(7)21(23(20)25)11-10-19(17-27)16-22(26)28-29(8,9)24(3,4)5/h10,18,21-22,27H,11-17H2,1-9H3/t21-,22+,25+,26+/m0/s1
InChIKeyYBIHDEHRYOEDSI-QTDJFWLRSA-N
XLogP7.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 57.26
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'}

Analyze [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol with MolForge

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Related Compounds

methyl (3aS,5aR,10aR)-6-hydroxy-8-(hydroxymethyl)-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984523
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]methanol
CID 46193781
(3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one
CID 138980358
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl acetate
CID 163039442
[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
CID 163039443
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol
CID 170702889
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]ethanol
CID 66750404
tert-butyl-[[(1R,3R,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl]oxy]-dimethylsilane
CID 99772226

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol?
The IUPAC name of [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol (CID 10811991) is [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol.
What is the SMILES notation for [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol?
The canonical SMILES for [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol is CC(C)C1=C2[C@@H]3CC=C(CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol?
The InChIKey is YBIHDEHRYOEDSI-QTDJFWLRSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-18(2)20-12-13-25(6)14-15-26(7)21(23(20)25)11-10-19(17-27)16-22(26)28-29(8,9)24(3,4)5/h10,18,21-22,27H,11-17H2,1-9H3/t21-,22+,25+,26+/m0/s1.
What are the key properties of [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol?
[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol has a molecular weight of 418.74 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol is sourced from PubChem (CID 10811991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).