(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol

C26H46O3Si — CID 134865611

IUPAC(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
SMILESCC(C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C26H46O3Si/c1-17(2)19-15-23(29-30(8,9)24(3,4)5)21-14-20-18(16-27)22(28)10-11-25(20,6)12-13-26(19,21)7/h14,17,19,22-23,27-28H,10-13,15-16H2,1-9H3/t19-,22+,23+,25+,26-/m1/s1
InChIKeyBMPSQGACSPVFOV-PELAKEKESA-N
MW434.74 g/mol
LogP6.23
Rot. Bonds4

About (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol

(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol (PubChem CID 134865611) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol.

Molecular Properties

Compound Name(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
PubChem CID134865611
Molecular FormulaC26H46O3Si
Molecular Weight434.74 g/mol
Exact Mass434.32
IUPAC Name(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
SMILESCC(C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C26H46O3Si/c1-17(2)19-15-23(29-30(8,9)24(3,4)5)21-14-20-18(16-27)22(28)10-11-25(20,6)12-13-26(19,21)7/h14,17,19,22-23,27-28H,10-13,15-16H2,1-9H3/t19-,22+,23+,25+,26-/m1/s1
InChIKeyBMPSQGACSPVFOV-PELAKEKESA-N
XLogP6.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol with MolForge

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Related Compounds

(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol
CID 11067175
(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol
CID 24750020
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(4S,6R,7S,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 134839128
(1E,3R,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 135067891
(4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 135073920
(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 139182701
(1S,7S,8S)-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-methyl-1,2,3,4,7,8-hexahydronaphthalen-1-ol
CID 9997172
(2S)-2-[(1R,7aR)-4-[(Z)-2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol
CID 60091777
(1S)-3-[(Z)-2-[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methyl-6-methylidenecyclohex-2-en-1-ol
CID 89520861
(2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol
CID 90879503

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?
The IUPAC name of (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol (CID 134865611) is (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol.
What is the SMILES notation for (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?
The canonical SMILES for (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol is CC(C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?
The InChIKey is BMPSQGACSPVFOV-PELAKEKESA-N. The full InChI is InChI=1S/C26H46O3Si/c1-17(2)19-15-23(29-30(8,9)24(3,4)5)21-14-20-18(16-27)22(28)10-11-25(20,6)12-13-26(19,21)7/h14,17,19,22-23,27-28H,10-13,15-16H2,1-9H3/t19-,22+,23+,25+,26-/m1/s1.
What are the key properties of (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?
(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol has a molecular weight of 434.74 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol is sourced from PubChem (CID 134865611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).