(1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C20H28O7 — CID 10904996

IUPAC(1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESC=CC[C@@]1(OCc2ccc(OC)cc2)[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H28O7/c1-5-10-20(24-12-13-6-8-14(23-4)9-7-13)16(15(22)11-21)25-18-17(20)26-19(2,3)27-18/h5-9,15-18,21-22H,1,10-12H2,2-4H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyXWXMBQQRAQDEIX-BFMVXSJESA-N
MW380.44 g/mol
LogP1.76
Rot. Bonds8

About (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 10904996) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID10904996
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESC=CC[C@@]1(OCc2ccc(OC)cc2)[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H28O7/c1-5-10-20(24-12-13-6-8-14(23-4)9-7-13)16(15(22)11-21)25-18-17(20)26-19(2,3)27-18/h5-9,15-18,21-22H,1,10-12H2,2-4H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyXWXMBQQRAQDEIX-BFMVXSJESA-N
XLogP1.76
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672
(1S)-1-[(3aR,5R,6R,6aR)-6-hydroxy-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 156705341
(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101139758
(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 54001420
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 23624556
6-ethenyl-2,2-dimethyl-5-(1-phenylmethoxybut-3-enyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 123301187
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(1R)-1-[(3aR,5R,6S,6aR)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 102083318
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144
(3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 11191557
(1R)-1-[(3aS,5R,6S,6aS)-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11877048

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 10904996) is (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is C=CC[C@@]1(OCc2ccc(OC)cc2)[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is XWXMBQQRAQDEIX-BFMVXSJESA-N. The full InChI is InChI=1S/C20H28O7/c1-5-10-20(24-12-13-6-8-14(23-4)9-7-13)16(15(22)11-21)25-18-17(20)26-19(2,3)27-18/h5-9,15-18,21-22H,1,10-12H2,2-4H3/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 380.44 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 10904996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).