(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol

C32H50O4SSi — CID 155934912

IUPAC(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
SMILESC=C1C(C(O)/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H50O4SSi/c1-24(15-14-16-25(2)22-36-38(9,10)31(5,6)7)21-30(33)29-20-19-26(3)32(8,27(29)4)23-37(34,35)28-17-12-11-13-18-28/h11-13,16-18,20-21,26,30,33H,4,14-15,19,22-23H2,1-3,5-10H3/b24-21+,25-16+/t26-,30?,32+/m1/s1
InChIKeyPPBHCTANXULTPI-GTUKXMNESA-N
MW558.90 g/mol
LogP8.04
Rot. Bonds11

About (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol

(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 155934912) has the molecular formula C32H50O4SSi and a molecular weight of 558.90 g/mol. Its IUPAC name is (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
PubChem CID155934912
Molecular FormulaC32H50O4SSi
Molecular Weight558.90 g/mol
Exact Mass558.32
IUPAC Name(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
SMILESC=C1C(C(O)/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H50O4SSi/c1-24(15-14-16-25(2)22-36-38(9,10)31(5,6)7)21-30(33)29-20-19-26(3)32(8,27(29)4)23-37(34,35)28-17-12-11-13-18-28/h11-13,16-18,20-21,26,30,33H,4,14-15,19,22-23H2,1-3,5-10H3/b24-21+,25-16+/t26-,30?,32+/m1/s1
InChIKeyPPBHCTANXULTPI-GTUKXMNESA-N
XLogP8.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4R)-3-(benzenesulfonyl)-4-tert-butylcyclohex-2-en-1-ol
CID 10379713
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549449
(1S,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549450
(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol
CID 10814952
(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
CID 11104839
(1R,2S,5S)-1-(benzenesulfinylmethyl)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dimethylcyclohex-3-en-1-ol
CID 11285501
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
CID 134842046
[2-[1,3-Bis(trimethylsilyl)propan-2-ylsulfonyl]phenyl]-phenylmethanol
CID 135019001
(1R,4R,6S,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylcyclohept-2-en-1-ol
CID 139115546

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol?
The IUPAC name of (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol (CID 155934912) is (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol is C=C1C(C(O)/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)=CC[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol?
The InChIKey is PPBHCTANXULTPI-GTUKXMNESA-N. The full InChI is InChI=1S/C32H50O4SSi/c1-24(15-14-16-25(2)22-36-38(9,10)31(5,6)7)21-30(33)29-20-19-26(3)32(8,27(29)4)23-37(34,35)28-17-12-11-13-18-28/h11-13,16-18,20-21,26,30,33H,4,14-15,19,22-23H2,1-3,5-10H3/b24-21+,25-16+/t26-,30?,32+/m1/s1.
What are the key properties of (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol?
(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 558.90 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 155934912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).