(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol

C20H34O4 — CID 71624290

IUPAC(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol
SMILESC/C1=C/[C@@H]2O[C@](C)(CC[C@]2(O)C(C)C)[C@@H](O)CC/C(CO)=C/CC1
InChIInChI=1S/C20H34O4/c1-14(2)20(23)11-10-19(4)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)24-19/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3/b15-12-,16-7-/t17-,18-,19+,20-/m0/s1
InChIKeyKDPFNEAIIBJHRZ-XFUPJYRWSA-N
MW338.49 g/mol
LogP3.11
Rot. Bonds2

About (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol

(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol (PubChem CID 71624290) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol.

Molecular Properties

Compound Name(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol
PubChem CID71624290
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol
SMILESC/C1=C/[C@@H]2O[C@](C)(CC[C@]2(O)C(C)C)[C@@H](O)CC/C(CO)=C/CC1
InChIInChI=1S/C20H34O4/c1-14(2)20(23)11-10-19(4)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)24-19/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3/b15-12-,16-7-/t17-,18-,19+,20-/m0/s1
InChIKeyKDPFNEAIIBJHRZ-XFUPJYRWSA-N
XLogP3.11
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,5Z,9S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,10-diene-2,9-diol
CID 53495364
(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
CID 163039495
(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
CID 162889096
[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
CID 163115986
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
[9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate
CID 72825229
1,6,10-trimethyl-13-propan-2-yl-14-oxabicyclo[11.1.1]pentadeca-6,10-dien-2-ol
CID 162861303
(2Z,6Z)-3,7,12-trimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,6-dien-13-ol
CID 90677399
3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
CID 74052674
(1R,2R)-2-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-16-one
CID 162856924
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol?
The IUPAC name of (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol (CID 71624290) is (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol.
What is the SMILES notation for (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol?
The canonical SMILES for (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol is C/C1=C/[C@@H]2O[C@](C)(CC[C@]2(O)C(C)C)[C@@H](O)CC/C(CO)=C/CC1.
What is the InChIKey of (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol?
The InChIKey is KDPFNEAIIBJHRZ-XFUPJYRWSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(2)20(23)11-10-19(4)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)24-19/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3/b15-12-,16-7-/t17-,18-,19+,20-/m0/s1.
What are the key properties of (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol?
(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol has a molecular weight of 338.49 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol is sourced from PubChem (CID 71624290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).