(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

C19H30O6Si — CID 11068989

IUPAC(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
SMILESC[Si](C)(C)O[C@@]12CC=CC[C@@]1(O)[C@@H]([C@@H]1COC3(CCCCC3)O1)OC2=O
InChIInChI=1S/C19H30O6Si/c1-26(2,3)25-19-12-8-7-11-18(19,21)15(23-16(19)20)14-13-22-17(24-14)9-5-4-6-10-17/h7-8,14-15,21H,4-6,9-13H2,1-3H3/t14-,15+,18+,19+/m0/s1
InChIKeyOWZYKFYRFZXXRB-OSGQAZFXSA-N
MW382.53 g/mol
LogP2.66
Rot. Bonds3

About (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

(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 (PubChem CID 11068989) has the molecular formula C19H30O6Si and a molecular weight of 382.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11068989
Molecular FormulaC19H30O6Si
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(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
SMILESC[Si](C)(C)O[C@@]12CC=CC[C@@]1(O)[C@@H]([C@@H]1COC3(CCCCC3)O1)OC2=O
InChIInChI=1S/C19H30O6Si/c1-26(2,3)25-19-12-8-7-11-18(19,21)15(23-16(19)20)14-13-22-17(24-14)9-5-4-6-10-17/h7-8,14-15,21H,4-6,9-13H2,1-3H3/t14-,15+,18+,19+/m0/s1
InChIKeyOWZYKFYRFZXXRB-OSGQAZFXSA-N
XLogP2.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,3aR,7aS)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 101161073
(3R,3aS,7aS)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 101161074

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[Si](C)(C)O[C@@]12CC=CC[C@@]1(O)[C@@H]([C@@H]1COC3(CCCCC3)O1)OC2=O.
What is the InChIKey of (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?
The InChIKey is OWZYKFYRFZXXRB-OSGQAZFXSA-N. The full InChI is InChI=1S/C19H30O6Si/c1-26(2,3)25-19-12-8-7-11-18(19,21)15(23-16(19)20)14-13-22-17(24-14)9-5-4-6-10-17/h7-8,14-15,21H,4-6,9-13H2,1-3H3/t14-,15+,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.53 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11068989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).