(1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one

C30H40O4Si — CID 11237227

IUPAC(1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C=CC(=O)[C@H]2[C@@H]1[C@@H](OCc1ccccc1)C[C@H]2OCc1ccccc1
InChIInChI=1S/C30H40O4Si/c1-30(2,3)35(4,5)34-21-24-16-17-25(31)29-27(33-20-23-14-10-7-11-15-23)18-26(28(24)29)32-19-22-12-8-6-9-13-22/h6-17,24,26-29H,18-21H2,1-5H3/t24-,26+,27-,28+,29-/m1/s1
InChIKeySHNADPPSFZXZJP-YJWDFKAOSA-N
MW492.73 g/mol
LogP6.57
Rot. Bonds9

About (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one

(1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one (PubChem CID 11237227) has the molecular formula C30H40O4Si and a molecular weight of 492.73 g/mol. Its IUPAC name is (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one
PubChem CID11237227
Molecular FormulaC30H40O4Si
Molecular Weight492.73 g/mol
Exact Mass492.27
IUPAC Name(1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C=CC(=O)[C@H]2[C@@H]1[C@@H](OCc1ccccc1)C[C@H]2OCc1ccccc1
InChIInChI=1S/C30H40O4Si/c1-30(2,3)35(4,5)34-21-24-16-17-25(31)29-27(33-20-23-14-10-7-11-15-23)18-26(28(24)29)32-19-22-12-8-6-9-13-22/h6-17,24,26-29H,18-21H2,1-5H3/t24-,26+,27-,28+,29-/m1/s1
InChIKeySHNADPPSFZXZJP-YJWDFKAOSA-N
XLogP6.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one with MolForge

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Related Compounds

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(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
tert-butyl-dimethyl-[[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 72723984
(4R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-one
CID 58292531
(3S)-3-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-2,5-dione
CID 10617741
3-phenylmethoxytricyclo[3.2.0.02,7]heptan-6-one
CID 12501307
tert-butyl-dimethyl-[[(2S,4R,5S)-4-phenylmethoxy-5-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]oxolan-2-yl]methoxy]silane
CID 102251588
[(1R,2R,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]non-4-en-5-yl]methoxy-tert-butyl-dimethylsilane
CID 10254506
1,4-dibenzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazin-2-one
CID 123771378
(5R,6S)-6-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxypropyl]-5-phenylmethoxypiperidin-2-one
CID 10024507

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one?
The IUPAC name of (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one (CID 11237227) is (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one?
The canonical SMILES for (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one is CC(C)(C)[Si](C)(C)OC[C@H]1C=CC(=O)[C@H]2[C@@H]1[C@@H](OCc1ccccc1)C[C@H]2OCc1ccccc1.
What is the InChIKey of (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one?
The InChIKey is SHNADPPSFZXZJP-YJWDFKAOSA-N. The full InChI is InChI=1S/C30H40O4Si/c1-30(2,3)35(4,5)34-21-24-16-17-25(31)29-27(33-20-23-14-10-7-11-15-23)18-26(28(24)29)32-19-22-12-8-6-9-13-22/h6-17,24,26-29H,18-21H2,1-5H3/t24-,26+,27-,28+,29-/m1/s1.
What are the key properties of (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one?
(1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one has a molecular weight of 492.73 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 11237227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).