(1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one

C15H18O4 — CID 11139916

IUPAC(1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one
SMILESC=C1C(=O)O[C@H]2[C@@H]3[C@@](O)(C(C)=CC[C@@H]12)[C@H]1C[C@]3(C)O1
InChIInChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)6-10(19-14)15(7,12)17/h4,9-12,17H,2,5-6H2,1,3H3/t9-,10+,11+,12-,14-,15+/m0/s1
InChIKeyLDGHSQJVMCMJNB-OFVCQEMXSA-N
MW262.31 g/mol
LogP1.34
Rot. Bonds

About (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one

(1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one (PubChem CID 11139916) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one.

Molecular Properties

Compound Name(1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one
PubChem CID11139916
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one
SMILESC=C1C(=O)O[C@H]2[C@@H]3[C@@](O)(C(C)=CC[C@@H]12)[C@H]1C[C@]3(C)O1
InChIInChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)6-10(19-14)15(7,12)17/h4,9-12,17H,2,5-6H2,1,3H3/t9-,10+,11+,12-,14-,15+/m0/s1
InChIKeyLDGHSQJVMCMJNB-OFVCQEMXSA-N
XLogP1.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one with MolForge

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Related Compounds

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CID 46906382
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one?
The IUPAC name of (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one (CID 11139916) is (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one.
What is the SMILES notation for (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one?
The canonical SMILES for (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one is C=C1C(=O)O[C@H]2[C@@H]3[C@@](O)(C(C)=CC[C@@H]12)[C@H]1C[C@]3(C)O1.
What is the InChIKey of (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one?
The InChIKey is LDGHSQJVMCMJNB-OFVCQEMXSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)6-10(19-14)15(7,12)17/h4,9-12,17H,2,5-6H2,1,3H3/t9-,10+,11+,12-,14-,15+/m0/s1.
What are the key properties of (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one?
(1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one has a molecular weight of 262.31 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7S,11R,12R)-11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one is sourced from PubChem (CID 11139916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).