(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol

C31H42O4 — CID 101412837

IUPAC(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
SMILESCC1(C)O[C@H]([C@@](O)(c2ccccc2)C2CCCCC2)[C@@H]([C@@](O)(c2ccccc2)C2CCCCC2)O1
InChIInChI=1S/C31H42O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3,5,7-8,11-12,15-16,19-20,24,26-28,32-33H,4,6,9-10,13-14,17-18,21-22H2,1-2H3/t27-,28-,30+,31+/m0/s1
InChIKeyGIEXZXHAKYUDIL-AKLWJSIYSA-N
MW478.67 g/mol
LogP6.44
Rot. Bonds6

About (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol

(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol (PubChem CID 101412837) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
PubChem CID101412837
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
SMILESCC1(C)O[C@H]([C@@](O)(c2ccccc2)C2CCCCC2)[C@@H]([C@@](O)(c2ccccc2)C2CCCCC2)O1
InChIInChI=1S/C31H42O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3,5,7-8,11-12,15-16,19-20,24,26-28,32-33H,4,6,9-10,13-14,17-18,21-22H2,1-2H3/t27-,28-,30+,31+/m0/s1
InChIKeyGIEXZXHAKYUDIL-AKLWJSIYSA-N
XLogP6.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
The IUPAC name of (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol (CID 101412837) is (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol.
What is the SMILES notation for (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
The canonical SMILES for (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol is CC1(C)O[C@H]([C@@](O)(c2ccccc2)C2CCCCC2)[C@@H]([C@@](O)(c2ccccc2)C2CCCCC2)O1.
What is the InChIKey of (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
The InChIKey is GIEXZXHAKYUDIL-AKLWJSIYSA-N. The full InChI is InChI=1S/C31H42O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3,5,7-8,11-12,15-16,19-20,24,26-28,32-33H,4,6,9-10,13-14,17-18,21-22H2,1-2H3/t27-,28-,30+,31+/m0/s1.
What are the key properties of (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol has a molecular weight of 478.67 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol is sourced from PubChem (CID 101412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).