(6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C31H58O7S — CID 58592278

IUPAC(6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCS[C@@H]1OC2COC(C)O[C@@H]2[C@H](O)C1O
InChIInChI=1S/C31H58O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24-28(38-31(4,5)37-24)22(2)19-20-39-30-27(33)26(32)29-25(36-30)21-34-23(3)35-29/h22-30,32-33H,6-21H2,1-5H3/t22-,23?,24?,25?,26+,27?,28-,29-,30-/m0/s1
InChIKeyXKJLBNSXKZFECE-WQDCYZJHSA-N
MW574.87 g/mol
LogP6.57
Rot. Bonds18

About (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 58592278) has the molecular formula C31H58O7S and a molecular weight of 574.87 g/mol. Its IUPAC name is (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID58592278
Molecular FormulaC31H58O7S
Molecular Weight574.87 g/mol
Exact Mass574.39
IUPAC Name(6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCS[C@@H]1OC2COC(C)O[C@@H]2[C@H](O)C1O
InChIInChI=1S/C31H58O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24-28(38-31(4,5)37-24)22(2)19-20-39-30-27(33)26(32)29-25(36-30)21-34-23(3)35-29/h22-30,32-33H,6-21H2,1-5H3/t22-,23?,24?,25?,26+,27?,28-,29-,30-/m0/s1
InChIKeyXKJLBNSXKZFECE-WQDCYZJHSA-N
XLogP6.57
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 58592278) is (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@@H](C)CCS[C@@H]1OC2COC(C)O[C@@H]2[C@H](O)C1O.
What is the InChIKey of (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is XKJLBNSXKZFECE-WQDCYZJHSA-N. The full InChI is InChI=1S/C31H58O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-24-28(38-31(4,5)37-24)22(2)19-20-39-30-27(33)26(32)29-25(36-30)21-34-23(3)35-29/h22-30,32-33H,6-21H2,1-5H3/t22-,23?,24?,25?,26+,27?,28-,29-,30-/m0/s1.
What are the key properties of (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 574.87 g/mol, XLogP of 6.57, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aR)-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 58592278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).