(1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one

C15H22O4 — CID 71466330

IUPAC(1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
SMILESC=C1C(=O)O[C@@H]2C3O[C@]3(C)CCCC(CO)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h10-13,16H,1,3-8H2,2H3/t10?,11-,12-,13?,15+/m0/s1
InChIKeyJZMXZUVOYXUDMR-UNYRHXCVSA-N
MW266.34 g/mol
LogP1.81
Rot. Bonds1

About (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one

(1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one (PubChem CID 71466330) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one.

Molecular Properties

Compound Name(1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
PubChem CID71466330
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
SMILESC=C1C(=O)O[C@@H]2C3O[C@]3(C)CCCC(CO)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h10-13,16H,1,3-8H2,2H3/t10?,11-,12-,13?,15+/m0/s1
InChIKeyJZMXZUVOYXUDMR-UNYRHXCVSA-N
XLogP1.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
10-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 162955778
4-[carboxy-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]amino]butyl-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamic acid
CID 135305865
(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123918647
(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 121390734
4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylcarbamoyloxy]butyl N-[[(1S,2S,4R,7E)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamate
CID 140938688
methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid
CID 159146297
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
CID 169192261

Frequently Asked Questions

What is the IUPAC name of (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
The IUPAC name of (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one (CID 71466330) is (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one.
What is the SMILES notation for (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
The canonical SMILES for (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one is C=C1C(=O)O[C@@H]2C3O[C@]3(C)CCCC(CO)CC[C@@H]12.
What is the InChIKey of (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
The InChIKey is JZMXZUVOYXUDMR-UNYRHXCVSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h10-13,16H,1,3-8H2,2H3/t10?,11-,12-,13?,15+/m0/s1.
What are the key properties of (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one?
(1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one has a molecular weight of 266.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one is sourced from PubChem (CID 71466330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).