(1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one

C15H18O4 — CID 11777480

IUPAC(1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)10(19-14)6-15(7,12)17/h4,9-12,17H,2,5-6H2,1,3H3/t9-,10+,11-,12-,14+,15+/m0/s1
InChIKeyNGYJYTUCBSUEIL-ABBQYLIMSA-N
MW262.31 g/mol
LogP1.34
Rot. Bonds

About (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one

(1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one (PubChem CID 11777480) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one.

Molecular Properties

Compound Name(1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one
PubChem CID11777480
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)10(19-14)6-15(7,12)17/h4,9-12,17H,2,5-6H2,1,3H3/t9-,10+,11-,12-,14+,15+/m0/s1
InChIKeyNGYJYTUCBSUEIL-ABBQYLIMSA-N
XLogP1.34
TPSA59.06 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one?
The IUPAC name of (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one (CID 11777480) is (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one.
What is the SMILES notation for (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one?
The canonical SMILES for (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one is C=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21.
What is the InChIKey of (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one?
The InChIKey is NGYJYTUCBSUEIL-ABBQYLIMSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)10(19-14)6-15(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 (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one?
(1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-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 (1R,2S,6S,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-8-en-4-one is sourced from PubChem (CID 11777480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).