(3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C15H22O4 — CID 163011044

IUPAC(3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC[C@H]1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)CC[C@H]21
InChIInChI=1S/C15H22O4/c1-10-13-6-5-11(8-16)3-2-4-12(9-17)7-14(13)19-15(10)18/h3,7,10,13-14,16-17H,2,4-6,8-9H2,1H3/b11-3+,12-7-/t10-,13+,14-/m1/s1
InChIKeyFZXDIRFGXUFCPH-XJRWLDDYSA-N
MW266.34 g/mol
LogP1.58
Rot. Bonds2

About (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

(3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 163011044) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID163011044
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESC[C@H]1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)CC[C@H]21
InChIInChI=1S/C15H22O4/c1-10-13-6-5-11(8-16)3-2-4-12(9-17)7-14(13)19-15(10)18/h3,7,10,13-14,16-17H,2,4-6,8-9H2,1H3/b11-3+,12-7-/t10-,13+,14-/m1/s1
InChIKeyFZXDIRFGXUFCPH-XJRWLDDYSA-N
XLogP1.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one with MolForge

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Related Compounds

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Urospermal
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Lactucin
CID 442266
7-Quinolinamine, 1,2,3,4-tetrahydro-4,4-dimethyl-
CID 3756497
8-Deoxylactucin
CID 442196

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 163011044) is (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is C[C@H]1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)CC[C@H]21.
What is the InChIKey of (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is FZXDIRFGXUFCPH-XJRWLDDYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-13-6-5-11(8-16)3-2-4-12(9-17)7-14(13)19-15(10)18/h3,7,10,13-14,16-17H,2,4-6,8-9H2,1H3/b11-3+,12-7-/t10-,13+,14-/m1/s1.
What are the key properties of (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
(3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 163011044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).