(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one

C10H16O4 — CID 171394282

IUPAC(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
SMILESC[C@@H]1C[C@H](O)[C@]2(O)[C@H]1C(=O)OC2(C)C
InChIInChI=1S/C10H16O4/c1-5-4-6(11)10(13)7(5)8(12)14-9(10,2)3/h5-7,11,13H,4H2,1-3H3/t5-,6+,7-,10+/m1/s1
InChIKeyWVTBLUCDGKYJHI-LGVNZDMBSA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds

About (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one

(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one (PubChem CID 171394282) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
PubChem CID171394282
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
SMILESC[C@@H]1C[C@H](O)[C@]2(O)[C@H]1C(=O)OC2(C)C
InChIInChI=1S/C10H16O4/c1-5-4-6(11)10(13)7(5)8(12)14-9(10,2)3/h5-7,11,13H,4H2,1-3H3/t5-,6+,7-,10+/m1/s1
InChIKeyWVTBLUCDGKYJHI-LGVNZDMBSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one with MolForge

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Related Compounds

Jatamanin F
CID 46211039
Jatamanin I
CID 46211042
methyl (3S,3aS,4R,5S,6aS)-5-methyl-2-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 118714804
Isopatriscabrol
CID 11019883
Patriscabrol
CID 11074397
Jatamanin G
CID 46211040
Jatamanin H
CID 46886744
9-Hydroxysemperoside aglucone
CID 10398318
(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
(3aR,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11298203
Simplextone D
CID 71665570
6,7-Dihydroxy-4-(hydroxymethyl)-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10560655

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The IUPAC name of (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one (CID 171394282) is (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one.
What is the SMILES notation for (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The canonical SMILES for (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one is C[C@@H]1C[C@H](O)[C@]2(O)[C@H]1C(=O)OC2(C)C.
What is the InChIKey of (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
The InChIKey is WVTBLUCDGKYJHI-LGVNZDMBSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-4-6(11)10(13)7(5)8(12)14-9(10,2)3/h5-7,11,13H,4H2,1-3H3/t5-,6+,7-,10+/m1/s1.
What are the key properties of (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one?
(3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one has a molecular weight of 200.23 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one is sourced from PubChem (CID 171394282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).