(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one

C16H22O6 — CID 101161075

IUPAC(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)[C@@]2(O)CC=CC[C@]12O
InChIInChI=1S/C16H22O6/c17-13-16(19)9-5-4-8-15(16,18)12(21-13)11-10-20-14(22-11)6-2-1-3-7-14/h4-5,11-12,18-19H,1-3,6-10H2/t11-,12+,15-,16-/m0/s1
InChIKeyMKFOSNRIBQASIU-VZAMPYOESA-N
MW310.35 g/mol
LogP0.80
Rot. Bonds1

About (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one

(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one (PubChem CID 101161075) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
PubChem CID101161075
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)[C@@]2(O)CC=CC[C@]12O
InChIInChI=1S/C16H22O6/c17-13-16(19)9-5-4-8-15(16,18)12(21-13)11-10-20-14(22-11)6-2-1-3-7-14/h4-5,11-12,18-19H,1-3,6-10H2/t11-,12+,15-,16-/m0/s1
InChIKeyMKFOSNRIBQASIU-VZAMPYOESA-N
XLogP0.80
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,7aS)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a-hydroxy-7a-trimethylsilyloxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 11068989
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263
(5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 10423244
(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one
CID 10894865
(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10968459
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 11107949
(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one
CID 11253909
(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one
CID 11346311
methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101114501
methyl (3aS,4R,5S,7aR)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101114503
(3R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 101161072

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one (CID 101161075) is (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one is O=C1O[C@H]([C@@H]2COC3(CCCCC3)O2)[C@@]2(O)CC=CC[C@]12O.
What is the InChIKey of (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one?
The InChIKey is MKFOSNRIBQASIU-VZAMPYOESA-N. The full InChI is InChI=1S/C16H22O6/c17-13-16(19)9-5-4-8-15(16,18)12(21-13)11-10-20-14(22-11)6-2-1-3-7-14/h4-5,11-12,18-19H,1-3,6-10H2/t11-,12+,15-,16-/m0/s1.
What are the key properties of (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one?
(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one has a molecular weight of 310.35 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101161075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).