(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol

C17H28O9 — CID 10022390

IUPAC(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol
SMILESC=C1[C@@H](O)[C@H](OCOC)[C@@H](O)CO[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C17H28O9/c1-8-10(22-6-9(18)14(12(8)19)23-7-21-4)5-11-13(20)15-16(24-11)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10+,11+,12+,13-,14+,15+,16+/m0/s1
InChIKeyFNCXZQYRQNSXFK-MFUXXGLUSA-N
MW376.40 g/mol
LogP-0.72
Rot. Bonds5

About (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol

(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol (PubChem CID 10022390) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol.

Molecular Properties

Compound Name(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol
PubChem CID10022390
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol
SMILESC=C1[C@@H](O)[C@H](OCOC)[C@@H](O)CO[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C17H28O9/c1-8-10(22-6-9(18)14(12(8)19)23-7-21-4)5-11-13(20)15-16(24-11)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10+,11+,12+,13-,14+,15+,16+/m0/s1
InChIKeyFNCXZQYRQNSXFK-MFUXXGLUSA-N
XLogP-0.72
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol?
The IUPAC name of (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol (CID 10022390) is (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol.
What is the SMILES notation for (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol?
The canonical SMILES for (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol is C=C1[C@@H](O)[C@H](OCOC)[C@@H](O)CO[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol?
The InChIKey is FNCXZQYRQNSXFK-MFUXXGLUSA-N. The full InChI is InChI=1S/C17H28O9/c1-8-10(22-6-9(18)14(12(8)19)23-7-21-4)5-11-13(20)15-16(24-11)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10+,11+,12+,13-,14+,15+,16+/m0/s1.
What are the key properties of (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol?
(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol has a molecular weight of 376.40 g/mol, XLogP of -0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol is sourced from PubChem (CID 10022390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).