(1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde

C39H62O3Si2 — CID 46198132

IUPAC(1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
SMILESCC(C)[Si](O[C@H]1CC[C@H](C)[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C=O)[C@@H](C)C[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C39H62O3Si2/c1-27(2)43(28(3)4,29(5)6)42-37-23-22-30(7)38-34(37)24-31(8)35(25-40)36(38)26-41-44(39(9,10)11,32-18-14-12-15-19-32)33-20-16-13-17-21-33/h12-21,25,27-31,34-38H,22-24,26H2,1-11H3/t30-,31-,34-,35+,36+,37-,38+/m0/s1
InChIKeyIQEBGBJTIQISMI-KLFNTCQYSA-N
MW635.09 g/mol
LogP9.26
Rot. Bonds11

About (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde

(1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde (PubChem CID 46198132) has the molecular formula C39H62O3Si2 and a molecular weight of 635.09 g/mol. Its IUPAC name is (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
PubChem CID46198132
Molecular FormulaC39H62O3Si2
Molecular Weight635.09 g/mol
Exact Mass634.42
IUPAC Name(1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
SMILESCC(C)[Si](O[C@H]1CC[C@H](C)[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C=O)[C@@H](C)C[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C39H62O3Si2/c1-27(2)43(28(3)4,29(5)6)42-37-23-22-30(7)38-34(37)24-31(8)35(25-40)36(38)26-41-44(39(9,10)11,32-18-14-12-15-19-32)33-20-16-13-17-21-33/h12-21,25,27-31,34-38H,22-24,26H2,1-11H3/t30-,31-,34-,35+,36+,37-,38+/m0/s1
InChIKeyIQEBGBJTIQISMI-KLFNTCQYSA-N
XLogP9.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde with MolForge

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Related Compounds

[(1S,4S,4aS,5S,7S,8aR)-6-but-2-en-2-yl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]oxy-tri(propan-2-yl)silane
CID 123548581
[(1S,4S,4aS,5S,6R,7S,8aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-1-iodoprop-1-en-2-yl]-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]oxy-tri(propan-2-yl)silane
CID 58193188
cis-(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-N,N,3-trimethylcyclopentan-1-amine
CID 175638250
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
2-[(1S,2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]acetaldehyde
CID 11193027
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
(2R)-2-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-2-methoxyacetaldehyde
CID 164787145
[(1S,2S,4aS,5S,8S,8aR)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methanol
CID 58193090
(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
CID 101191463
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enal
CID 11634036

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The IUPAC name of (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde (CID 46198132) is (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde is CC(C)[Si](O[C@H]1CC[C@H](C)[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C=O)[C@@H](C)C[C@H]21)(C(C)C)C(C)C.
What is the InChIKey of (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The InChIKey is IQEBGBJTIQISMI-KLFNTCQYSA-N. The full InChI is InChI=1S/C39H62O3Si2/c1-27(2)43(28(3)4,29(5)6)42-37-23-22-30(7)38-34(37)24-31(8)35(25-40)36(38)26-41-44(39(9,10)11,32-18-14-12-15-19-32)33-20-16-13-17-21-33/h12-21,25,27-31,34-38H,22-24,26H2,1-11H3/t30-,31-,34-,35+,36+,37-,38+/m0/s1.
What are the key properties of (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
(1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde has a molecular weight of 635.09 g/mol, XLogP of 9.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 46198132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).