(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one

C15H20O5 — CID 162901617

IUPAC(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC[C@@]3(C)O[C@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C15H20O5/c1-7-6-10-11(8(2)14(18)19-10)12(17)13-15(3,20-13)5-4-9(7)16/h6,9-13,16-17H,2,4-5H2,1,3H3/b7-6-/t9-,10+,11-,12+,13+,15-/m1/s1
InChIKeyZVUAJIRXPNJFFX-VZSZQYBSSA-N
MW280.32 g/mol
LogP0.70
Rot. Bonds

About (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one

(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one (PubChem CID 162901617) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one.

Molecular Properties

Compound Name(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
PubChem CID162901617
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC[C@@]3(C)O[C@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C15H20O5/c1-7-6-10-11(8(2)14(18)19-10)12(17)13-15(3,20-13)5-4-9(7)16/h6,9-13,16-17H,2,4-5H2,1,3H3/b7-6-/t9-,10+,11-,12+,13+,15-/m1/s1
InChIKeyZVUAJIRXPNJFFX-VZSZQYBSSA-N
XLogP0.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one?
The IUPAC name of (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one (CID 162901617) is (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one.
What is the SMILES notation for (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one?
The canonical SMILES for (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one is C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC[C@@]3(C)O[C@H]3[C@@H](O)[C@H]12.
What is the InChIKey of (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one?
The InChIKey is ZVUAJIRXPNJFFX-VZSZQYBSSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-6-10-11(8(2)14(18)19-10)12(17)13-15(3,20-13)5-4-9(7)16/h6,9-13,16-17H,2,4-5H2,1,3H3/b7-6-/t9-,10+,11-,12+,13+,15-/m1/s1.
What are the key properties of (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one?
(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one has a molecular weight of 280.32 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one is sourced from PubChem (CID 162901617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).