(6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C32H40O5S — CID 167404865

IUPAC(6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(O[C@H](C#CCc2ccccc2)CC2CCCCC2)C1O
InChIInChI=1S/C32H40O5S/c1-2-38-32-28(33)30(29-27(36-32)22-34-31(37-29)25-18-10-5-11-19-25)35-26(21-24-15-8-4-9-16-24)20-12-17-23-13-6-3-7-14-23/h3,5-7,10-11,13-14,18-19,24,26-33H,2,4,8-9,15-17,21-22H2,1H3/t26-,27?,28?,29+,30?,31?,32+/m1/s1
InChIKeyRUYHIMSOIKWZMZ-KCNAZNJFSA-N
MW536.73 g/mol
LogP5.91
Rot. Bonds8

About (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 167404865) has the molecular formula C32H40O5S and a molecular weight of 536.73 g/mol. Its IUPAC name is (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID167404865
Molecular FormulaC32H40O5S
Molecular Weight536.73 g/mol
Exact Mass536.26
IUPAC Name(6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(O[C@H](C#CCc2ccccc2)CC2CCCCC2)C1O
InChIInChI=1S/C32H40O5S/c1-2-38-32-28(33)30(29-27(36-32)22-34-31(37-29)25-18-10-5-11-19-25)35-26(21-24-15-8-4-9-16-24)20-12-17-23-13-6-3-7-14-23/h3,5-7,10-11,13-14,18-19,24,26-33H,2,4,8-9,15-17,21-22H2,1H3/t26-,27?,28?,29+,30?,31?,32+/m1/s1
InChIKeyRUYHIMSOIKWZMZ-KCNAZNJFSA-N
XLogP5.91
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 167404865) is (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is CCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(O[C@H](C#CCc2ccccc2)CC2CCCCC2)C1O.
What is the InChIKey of (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is RUYHIMSOIKWZMZ-KCNAZNJFSA-N. The full InChI is InChI=1S/C32H40O5S/c1-2-38-32-28(33)30(29-27(36-32)22-34-31(37-29)25-18-10-5-11-19-25)35-26(21-24-15-8-4-9-16-24)20-12-17-23-13-6-3-7-14-23/h3,5-7,10-11,13-14,18-19,24,26-33H,2,4,8-9,15-17,21-22H2,1H3/t26-,27?,28?,29+,30?,31?,32+/m1/s1.
What are the key properties of (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 536.73 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 167404865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).