(1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

C15H18O4 — CID 163067808

IUPAC(1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
SMILESC[C@]12C=C3OC(=O)C(CO)=C3C[C@H]1[C@H](CO)[C@H]1C[C@H]12
InChIInChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9-,11-,12+,15-/m1/s1
InChIKeyULWLTEZXDAFDPV-FEANSGOISA-N
MW262.31 g/mol
LogP1.00
Rot. Bonds2

About (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

(1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one (PubChem CID 163067808) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one.

Molecular Properties

Compound Name(1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
PubChem CID163067808
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
SMILESC[C@]12C=C3OC(=O)C(CO)=C3C[C@H]1[C@H](CO)[C@H]1C[C@H]12
InChIInChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9-,11-,12+,15-/m1/s1
InChIKeyULWLTEZXDAFDPV-FEANSGOISA-N
XLogP1.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The IUPAC name of (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one (CID 163067808) is (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one.
What is the SMILES notation for (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The canonical SMILES for (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one is C[C@]12C=C3OC(=O)C(CO)=C3C[C@H]1[C@H](CO)[C@H]1C[C@H]12.
What is the InChIKey of (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
The InChIKey is ULWLTEZXDAFDPV-FEANSGOISA-N. The full InChI is InChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9-,11-,12+,15-/m1/s1.
What are the key properties of (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one?
(1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one has a molecular weight of 262.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one is sourced from PubChem (CID 163067808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).