(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol

C29H50O3SSi — CID 10413886

IUPAC(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol
SMILESCC(C)[Si](O[C@H](C)[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)S1)(C(C)C)C(C)C
InChIInChI=1S/C29H50O3SSi/c1-19(2)34(20(3)4,21(5)6)32-23(8)29(30,24-14-12-11-13-15-24)27-31-26-18-22(7)16-17-25(26)28(9,10)33-27/h11-15,19-23,25-27,30H,16-18H2,1-10H3/t22-,23-,25-,26-,27-,29+/m1/s1
InChIKeyOBEZJPPRHMSGEA-XEHZGKOZSA-N
MW506.87 g/mol
LogP8.13
Rot. Bonds8

About (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol

(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol (PubChem CID 10413886) has the molecular formula C29H50O3SSi and a molecular weight of 506.87 g/mol. Its IUPAC name is (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol
PubChem CID10413886
Molecular FormulaC29H50O3SSi
Molecular Weight506.87 g/mol
Exact Mass506.32
IUPAC Name(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol
SMILESCC(C)[Si](O[C@H](C)[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)S1)(C(C)C)C(C)C
InChIInChI=1S/C29H50O3SSi/c1-19(2)34(20(3)4,21(5)6)32-23(8)29(30,24-14-12-11-13-15-24)27-31-26-18-22(7)16-17-25(26)28(9,10)33-27/h11-15,19-23,25-27,30H,16-18H2,1-10H3/t22-,23-,25-,26-,27-,29+/m1/s1
InChIKeyOBEZJPPRHMSGEA-XEHZGKOZSA-N
XLogP8.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol with MolForge

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Related Compounds

(2R)-2-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenylpropan-2-ol
CID 134872766
1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone
CID 11723439
(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine
CID 10904881
(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 12860618
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol;hydrate
CID 174940939
8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 75299890
(3S,4S,5R,12R)-8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 102342872
(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium
CID 101395641
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 12015489
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991839

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol?
The IUPAC name of (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol (CID 10413886) is (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol.
What is the SMILES notation for (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol?
The canonical SMILES for (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol is CC(C)[Si](O[C@H](C)[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)S1)(C(C)C)C(C)C.
What is the InChIKey of (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol?
The InChIKey is OBEZJPPRHMSGEA-XEHZGKOZSA-N. The full InChI is InChI=1S/C29H50O3SSi/c1-19(2)34(20(3)4,21(5)6)32-23(8)29(30,24-14-12-11-13-15-24)27-31-26-18-22(7)16-17-25(26)28(9,10)33-27/h11-15,19-23,25-27,30H,16-18H2,1-10H3/t22-,23-,25-,26-,27-,29+/m1/s1.
What are the key properties of (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol?
(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol has a molecular weight of 506.87 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol is sourced from PubChem (CID 10413886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).