(3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

C10H16O3 — CID 102317732

IUPAC(3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESCC(C)[C@@H]1C(=O)O[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C10H16O3/c1-6(2)8-9-7(13-10(8)11)4-3-5-12-9/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyCBXKWWDELFTVHZ-VGMNWLOBSA-N
MW184.23 g/mol
LogP1.36
Rot. Bonds1

About (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

(3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (PubChem CID 102317732) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
PubChem CID102317732
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESCC(C)[C@@H]1C(=O)O[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C10H16O3/c1-6(2)8-9-7(13-10(8)11)4-3-5-12-9/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyCBXKWWDELFTVHZ-VGMNWLOBSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one with MolForge

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Related Compounds

1(3H)-Isobenzofuranone, 3-butylhexahydro-
CID 12367055
2(3H)-Benzofuranone, 3-ethylhexahydro-
CID 108245
(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 52944481
[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
(3R,3aS,7aS)-3-Ethylhexahydro-1-benzofuran-2(3H)-one
CID 92284489
(3S,4aS,7aS)-3-Hexadecyl-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
CID 49831496
(+)-Blastmycinone
CID 10999679
Diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate
CID 122214309

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (CID 102317732) is (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is CC(C)[C@@H]1C(=O)O[C@@H]2CCCO[C@@H]21.
What is the InChIKey of (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The InChIKey is CBXKWWDELFTVHZ-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(2)8-9-7(13-10(8)11)4-3-5-12-9/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
(3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 102317732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).