(1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol

C20H34O4 — CID 53495636

IUPAC(1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol
SMILESC/C1=C\[C@H](O)[C@@]2(C(C)C)CC[C@](C)(O2)[C@@H](O)CC/C(CO)=C/CC1
InChIInChI=1S/C20H34O4/c1-14(2)20-11-10-19(4,24-20)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)23/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3/b15-12+,16-7-/t17-,18-,19-,20-/m0/s1
InChIKeyLGBUEBUOUSRCGF-UPQINTBLSA-N
MW338.49 g/mol
LogP3.11
Rot. Bonds2

About (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol

(1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol (PubChem CID 53495636) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol.

Molecular Properties

Compound Name(1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol
PubChem CID53495636
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol
SMILESC/C1=C\[C@H](O)[C@@]2(C(C)C)CC[C@](C)(O2)[C@@H](O)CC/C(CO)=C/CC1
InChIInChI=1S/C20H34O4/c1-14(2)20-11-10-19(4,24-20)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)23/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3/b15-12+,16-7-/t17-,18-,19-,20-/m0/s1
InChIKeyLGBUEBUOUSRCGF-UPQINTBLSA-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,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol?
The IUPAC name of (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol (CID 53495636) is (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol.
What is the SMILES notation for (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol?
The canonical SMILES for (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol is C/C1=C\[C@H](O)[C@@]2(C(C)C)CC[C@](C)(O2)[C@@H](O)CC/C(CO)=C/CC1.
What is the InChIKey of (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol?
The InChIKey is LGBUEBUOUSRCGF-UPQINTBLSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(2)20-11-10-19(4,24-20)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)23/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 (1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol?
(1S,2S,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-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,3E,7Z,11S,12S)-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7-diene-2,11-diol is sourced from PubChem (CID 53495636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).