10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C14H20O5 — CID 162933959

IUPAC10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESCC1C(=O)OC2C(O)C(O)=CCCC(CO)=CCC12
InChIInChI=1S/C14H20O5/c1-8-10-6-5-9(7-15)3-2-4-11(16)12(17)13(10)19-14(8)18/h4-5,8,10,12-13,15-17H,2-3,6-7H2,1H3
InChIKeyYAYGKAJVKHRXPC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.07
Rot. Bonds1

About 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one

10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 162933959) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID162933959
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESCC1C(=O)OC2C(O)C(O)=CCCC(CO)=CCC12
InChIInChI=1S/C14H20O5/c1-8-10-6-5-9(7-15)3-2-4-11(16)12(17)13(10)19-14(8)18/h4-5,8,10,12-13,15-17H,2-3,6-7H2,1H3
InChIKeyYAYGKAJVKHRXPC-UHFFFAOYSA-N
XLogP1.07
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163080327
(3aR,4S,6Z,10E,11aR)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 177438384
(3aR,15R,15aR)-15-hydroxy-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 162854683
(3S,4S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
CID 163194757
3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 5251864
(3S,3aS,6E,9S,10E,11aR)-6-(hydroxymethyl)-3,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162933289
(3R,3aR,4S,5E,9E,11aS)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162890756
(3S,3aR,6S,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
CID 139585021
8-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162955134
(3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl)methyl acetate
CID 162962385
(5E,9E,13E)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 177465486
(3aR,5Z,9Z,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
CID 162910969

Frequently Asked Questions

What is the IUPAC name of 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 162933959) is 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one is CC1C(=O)OC2C(O)C(O)=CCCC(CO)=CCC12.
What is the InChIKey of 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is YAYGKAJVKHRXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-10-6-5-9(7-15)3-2-4-11(16)12(17)13(10)19-14(8)18/h4-5,8,10,12-13,15-17H,2-3,6-7H2,1H3.
What are the key properties of 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 268.31 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 162933959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).