(1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one

C13H14O5 — CID 101449343

IUPAC(1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one
SMILESC=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2[C@H]4O[C@H]4C(=O)[C@@]2(O)[C@]13C
InChIInChI=1S/C13H14O5/c1-4-6(14)10-12(18-10)3-5-7-8(17-7)9(15)13(5,16)11(4,12)2/h5-8,10,14,16H,1,3H2,2H3/t5-,6+,7+,8+,10+,11+,12+,13+/m0/s1
InChIKeyAFOLQKBEJOEDTO-JQFPRTPVSA-N
MW250.25 g/mol
LogP-0.84
Rot. Bonds

About (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one

(1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one (PubChem CID 101449343) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one.

Molecular Properties

Compound Name(1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one
PubChem CID101449343
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one
SMILESC=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2[C@H]4O[C@H]4C(=O)[C@@]2(O)[C@]13C
InChIInChI=1S/C13H14O5/c1-4-6(14)10-12(18-10)3-5-7-8(17-7)9(15)13(5,16)11(4,12)2/h5-8,10,14,16H,1,3H2,2H3/t5-,6+,7+,8+,10+,11+,12+,13+/m0/s1
InChIKeyAFOLQKBEJOEDTO-JQFPRTPVSA-N
XLogP-0.84
TPSA82.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one?
The IUPAC name of (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one (CID 101449343) is (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one.
What is the SMILES notation for (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one?
The canonical SMILES for (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one is C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2[C@H]4O[C@H]4C(=O)[C@@]2(O)[C@]13C.
What is the InChIKey of (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one?
The InChIKey is AFOLQKBEJOEDTO-JQFPRTPVSA-N. The full InChI is InChI=1S/C13H14O5/c1-4-6(14)10-12(18-10)3-5-7-8(17-7)9(15)13(5,16)11(4,12)2/h5-8,10,14,16H,1,3H2,2H3/t5-,6+,7+,8+,10+,11+,12+,13+/m0/s1.
What are the key properties of (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one?
(1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one has a molecular weight of 250.25 g/mol, XLogP of -0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one is sourced from PubChem (CID 101449343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).