9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one

C14H24O4 — CID 75953516

IUPAC9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one
SMILESCC1CCCCC2C(O)CCC(O)C2CC(=O)O1
InChIInChI=1S/C14H24O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h9-13,15-16H,2-8H2,1H3
InChIKeyVDMSRLJJKGITNQ-UHFFFAOYSA-N
MW256.34 g/mol
LogP1.63
Rot. Bonds

About 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one

9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one (PubChem CID 75953516) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one.

Molecular Properties

Compound Name9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one
PubChem CID75953516
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one
SMILESCC1CCCCC2C(O)CCC(O)C2CC(=O)O1
InChIInChI=1S/C14H24O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h9-13,15-16H,2-8H2,1H3
InChIKeyVDMSRLJJKGITNQ-UHFFFAOYSA-N
XLogP1.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one?
The IUPAC name of 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one (CID 75953516) is 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one.
What is the SMILES notation for 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one?
The canonical SMILES for 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one is CC1CCCCC2C(O)CCC(O)C2CC(=O)O1.
What is the InChIKey of 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one?
The InChIKey is VDMSRLJJKGITNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h9-13,15-16H,2-8H2,1H3.
What are the key properties of 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one?
9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one has a molecular weight of 256.34 g/mol, XLogP of 1.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one is sourced from PubChem (CID 75953516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).