(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

C20H34O4 — CID 53495364

IUPAC(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
SMILESCC(C)[C@]12/C=C/[C@@](C)(O)CC/C=C(\CO)CC[C@H](O)[C@](C)(CC1)O2
InChIInChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,23)9-5-6-16(14-21)7-8-17(22)19(4,24-20)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3/b12-10+,16-6-/t17-,18-,19-,20-/m0/s1
InChIKeyTZSLUUFHOBWCSG-IVHVMUEESA-N
MW338.49 g/mol
LogP3.11
Rot. Bonds2

About (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

(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 (PubChem CID 53495364) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53495364
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(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
SMILESCC(C)[C@]12/C=C/[C@@](C)(O)CC/C=C(\CO)CC[C@H](O)[C@](C)(CC1)O2
InChIInChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,23)9-5-6-16(14-21)7-8-17(22)19(4,24-20)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3/b12-10+,16-6-/t17-,18-,19-,20-/m0/s1
InChIKeyTZSLUUFHOBWCSG-IVHVMUEESA-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 (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 with MolForge

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Related Compounds

[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
CID 163115417
(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
(1S,2E,4S,7E,11S,12S)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163108720
(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
CID 163112532
(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
[(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
(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 11850746
(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione
CID 163113706
(1S,3S,5S,8Z,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 162818961
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@]12/C=C/[C@@](C)(O)CC/C=C(\CO)CC[C@H](O)[C@](C)(CC1)O2.
What is the InChIKey of (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?
The InChIKey is TZSLUUFHOBWCSG-IVHVMUEESA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,23)9-5-6-16(14-21)7-8-17(22)19(4,24-20)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3/b12-10+,16-6-/t17-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 53495364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).