[(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C30H50O3Si — CID 101463190

IUPAC[(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCC1=C[C@@H]2[C@@H]([C@@H](CO)[C@H]1COCc1ccccc1)[C@H](C)CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H50O3Si/c1-20(2)34(21(3)4,22(5)6)33-29-15-14-23(7)30-26(29)16-24(8)28(27(30)17-31)19-32-18-25-12-10-9-11-13-25/h9-13,16,20-23,26-31H,14-15,17-19H2,1-8H3/t23-,26+,27+,28+,29-,30+/m1/s1
InChIKeyLQMWGORBEHFPLL-HPZRALQFSA-N
MW486.81 g/mol
LogP7.61
Rot. Bonds10

About [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 101463190) has the molecular formula C30H50O3Si and a molecular weight of 486.81 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID101463190
Molecular FormulaC30H50O3Si
Molecular Weight486.81 g/mol
Exact Mass486.35
IUPAC Name[(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
SMILESCC1=C[C@@H]2[C@@H]([C@@H](CO)[C@H]1COCc1ccccc1)[C@H](C)CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H50O3Si/c1-20(2)34(21(3)4,22(5)6)33-29-15-14-23(7)30-26(29)16-24(8)28(27(30)17-31)19-32-18-25-12-10-9-11-13-25/h9-13,16,20-23,26-31H,14-15,17-19H2,1-8H3/t23-,26+,27+,28+,29-,30+/m1/s1
InChIKeyLQMWGORBEHFPLL-HPZRALQFSA-N
XLogP7.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(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,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
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
CID 102074208
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
2-phenylmethoxy-4-tri(propan-2-yl)silyloxycyclopentan-1-ol
CID 169088344
(2S,5S)-1-[2-[(2S,5S)-2,5-bis(phenylmethoxymethyl)phospholan-1-yl]phenyl]-2,5-bis(phenylmethoxymethyl)phospholane
CID 59371896
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methanol
CID 68839728
(3-propan-2-yloxycyclobutyl)methoxymethylbenzene
CID 160749410
[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
(4R,5R,6R)-5-phenylmethoxy-4-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-ol
CID 139261347
[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane
CID 102374439

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 101463190) is [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is CC1=C[C@@H]2[C@@H]([C@@H](CO)[C@H]1COCc1ccccc1)[C@H](C)CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is LQMWGORBEHFPLL-HPZRALQFSA-N. The full InChI is InChI=1S/C30H50O3Si/c1-20(2)34(21(3)4,22(5)6)33-29-15-14-23(7)30-26(29)16-24(8)28(27(30)17-31)19-32-18-25-12-10-9-11-13-25/h9-13,16,20-23,26-31H,14-15,17-19H2,1-8H3/t23-,26+,27+,28+,29-,30+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?
[(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 486.81 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,8R,8aR)-3,8-dimethyl-2-(phenylmethoxymethyl)-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 101463190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).