(1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol

C28H34O4S — CID 10253993

IUPAC(1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol
SMILESCCCCCC#C[C@H]1C(S(=O)(=O)c2ccccc2)=CCC[C@](C)(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C28H34O4S/c1-3-4-5-6-13-19-25-26(33(30,31)24-17-11-8-12-18-24)20-14-21-28(2,27(25)29)32-22-23-15-9-7-10-16-23/h7-12,15-18,20,25,27,29H,3-6,14,21-22H2,1-2H3/t25-,27-,28-/m0/s1
InChIKeyBHSUAKAKSAAIRG-MYKRZTLLSA-N
MW466.64 g/mol
LogP5.67
Rot. Bonds8

About (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol

(1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol (PubChem CID 10253993) has the molecular formula C28H34O4S and a molecular weight of 466.64 g/mol. Its IUPAC name is (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol
PubChem CID10253993
Molecular FormulaC28H34O4S
Molecular Weight466.64 g/mol
Exact Mass466.22
IUPAC Name(1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol
SMILESCCCCCC#C[C@H]1C(S(=O)(=O)c2ccccc2)=CCC[C@](C)(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C28H34O4S/c1-3-4-5-6-13-19-25-26(33(30,31)24-17-11-8-12-18-24)20-14-21-28(2,27(25)29)32-22-23-15-9-7-10-16-23/h7-12,15-18,20,25,27,29H,3-6,14,21-22H2,1-2H3/t25-,27-,28-/m0/s1
InChIKeyBHSUAKAKSAAIRG-MYKRZTLLSA-N
XLogP5.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-3-phenylmethoxypropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol?
The IUPAC name of (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol (CID 10253993) is (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol.
What is the SMILES notation for (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol?
The canonical SMILES for (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol is CCCCCC#C[C@H]1C(S(=O)(=O)c2ccccc2)=CCC[C@](C)(OCc2ccccc2)[C@H]1O.
What is the InChIKey of (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol?
The InChIKey is BHSUAKAKSAAIRG-MYKRZTLLSA-N. The full InChI is InChI=1S/C28H34O4S/c1-3-4-5-6-13-19-25-26(33(30,31)24-17-11-8-12-18-24)20-14-21-28(2,27(25)29)32-22-23-15-9-7-10-16-23/h7-12,15-18,20,25,27,29H,3-6,14,21-22H2,1-2H3/t25-,27-,28-/m0/s1.
What are the key properties of (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol?
(1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol has a molecular weight of 466.64 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol is sourced from PubChem (CID 10253993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).