(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol

C25H32O7S — CID 18655981

IUPAC(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol
SMILESCc1ccc(S(=O)(=O)[C@](C)(O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C25H32O7S/c1-17-12-14-19(15-13-17)33(27,28)25(4,26)22-20-21(32-24(2,3)31-20)23(30-22)29-16-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-15,20-23,26H,8,11,16H2,1-4H3/t20-,21+,22+,23+,25+/m1/s1
InChIKeyLAXDIXSGPDCQIC-FCRIMTMASA-N
MW476.59 g/mol
LogP3.37
Rot. Bonds8

About (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol

(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol (PubChem CID 18655981) has the molecular formula C25H32O7S and a molecular weight of 476.59 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol
PubChem CID18655981
Molecular FormulaC25H32O7S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol
SMILESCc1ccc(S(=O)(=O)[C@](C)(O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C25H32O7S/c1-17-12-14-19(15-13-17)33(27,28)25(4,26)22-20-21(32-24(2,3)31-20)23(30-22)29-16-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-15,20-23,26H,8,11,16H2,1-4H3/t20-,21+,22+,23+,25+/m1/s1
InChIKeyLAXDIXSGPDCQIC-FCRIMTMASA-N
XLogP3.37
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
The IUPAC name of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol (CID 18655981) is (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol.
What is the SMILES notation for (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
The canonical SMILES for (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol is Cc1ccc(S(=O)(=O)[C@](C)(O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
The InChIKey is LAXDIXSGPDCQIC-FCRIMTMASA-N. The full InChI is InChI=1S/C25H32O7S/c1-17-12-14-19(15-13-17)33(27,28)25(4,26)22-20-21(32-24(2,3)31-20)23(30-22)29-16-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-15,20-23,26H,8,11,16H2,1-4H3/t20-,21+,22+,23+,25+/m1/s1.
What are the key properties of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol has a molecular weight of 476.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol is sourced from PubChem (CID 18655981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).