(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C21H32O7 — CID 7996788

IUPAC(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCCCCCOc1ccc(CO[C@H]2[C@H]([C@@H](O)CO)O[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C21H32O7/c1-4-5-6-11-24-15-9-7-14(8-10-15)13-25-18-17(16(23)12-22)26-20-19(18)27-21(2,3)28-20/h7-10,16-20,22-23H,4-6,11-13H2,1-3H3/t16-,17-,18-,19+,20+/m0/s1
InChIKeyKCCMKEJSKZURTI-WKWVNEEDSA-N
MW396.48 g/mol
LogP2.37
Rot. Bonds10

About (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 7996788) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID7996788
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCCCCCOc1ccc(CO[C@H]2[C@H]([C@@H](O)CO)O[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C21H32O7/c1-4-5-6-11-24-15-9-7-14(8-10-15)13-25-18-17(16(23)12-22)26-20-19(18)27-21(2,3)28-20/h7-10,16-20,22-23H,4-6,11-13H2,1-3H3/t16-,17-,18-,19+,20+/m0/s1
InChIKeyKCCMKEJSKZURTI-WKWVNEEDSA-N
XLogP2.37
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 7996788) is (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CCCCCOc1ccc(CO[C@H]2[C@H]([C@@H](O)CO)O[C@@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is KCCMKEJSKZURTI-WKWVNEEDSA-N. The full InChI is InChI=1S/C21H32O7/c1-4-5-6-11-24-15-9-7-14(8-10-15)13-25-18-17(16(23)12-22)26-20-19(18)27-21(2,3)28-20/h7-10,16-20,22-23H,4-6,11-13H2,1-3H3/t16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 396.48 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 7996788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).