(1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol

C30H54O5 — CID 162971880

IUPAC(1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@@](C)([C@H](O)CC/C=C(\C)CC[C@@H](O)[C@](C)(O)CCC=C(C)C)O1
InChIInChI=1S/C30H54O5/c1-22(2)12-10-19-28(6,33)25(31)17-16-24(5)14-9-15-26(32)30(8)21-18-27(35-30)29(7,34)20-11-13-23(3)4/h12-14,25-27,31-34H,9-11,15-21H2,1-8H3/b24-14+/t25-,26-,27-,28-,29+,30+/m1/s1
InChIKeyXDYXRSBYHORHED-WLDZDALNSA-N
MW494.76 g/mol
LogP6.15
Rot. Bonds15

About (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol

(1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol (PubChem CID 162971880) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol.

Molecular Properties

Compound Name(1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol
PubChem CID162971880
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name(1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@@](C)([C@H](O)CC/C=C(\C)CC[C@@H](O)[C@](C)(O)CCC=C(C)C)O1
InChIInChI=1S/C30H54O5/c1-22(2)12-10-19-28(6,33)25(31)17-16-24(5)14-9-15-26(32)30(8)21-18-27(35-30)29(7,34)20-11-13-23(3)4/h12-14,25-27,31-34H,9-11,15-21H2,1-8H3/b24-14+/t25-,26-,27-,28-,29+,30+/m1/s1
InChIKeyXDYXRSBYHORHED-WLDZDALNSA-N
XLogP6.15
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol?
The IUPAC name of (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol (CID 162971880) is (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol.
What is the SMILES notation for (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol?
The canonical SMILES for (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol is CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@](C)([C@H](O)CC/C=C(\C)CC[C@@H](O)[C@](C)(O)CCC=C(C)C)O1.
What is the InChIKey of (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol?
The InChIKey is XDYXRSBYHORHED-WLDZDALNSA-N. The full InChI is InChI=1S/C30H54O5/c1-22(2)12-10-19-28(6,33)25(31)17-16-24(5)14-9-15-26(32)30(8)21-18-27(35-30)29(7,34)20-11-13-23(3)4/h12-14,25-27,31-34H,9-11,15-21H2,1-8H3/b24-14+/t25-,26-,27-,28-,29+,30+/m1/s1.
What are the key properties of (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol?
(1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol has a molecular weight of 494.76 g/mol, XLogP of 6.15, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol is sourced from PubChem (CID 162971880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).