(2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol

C29H40O6 — CID 141460011

IUPAC(2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCC(C)c1ccc(CC=C=C(Cc2ccc(C(C)C)cc2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C29H40O6/c1-18(2)22-12-8-20(9-13-22)6-5-7-24(16-21-10-14-23(15-11-21)19(3)4)26(32)28(34)29(35)27(33)25(31)17-30/h5,8-15,18-19,25-35H,6,16-17H2,1-4H3/t7?,25-,26?,27+,28+,29-/m0/s1
InChIKeyPLKGOQDETLLFLY-KJEOOEQXSA-N
MW484.63 g/mol
LogP2.60
Rot. Bonds12

About (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (PubChem CID 141460011) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
PubChem CID141460011
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name(2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
SMILESCC(C)c1ccc(CC=C=C(Cc2ccc(C(C)C)cc2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1
InChIInChI=1S/C29H40O6/c1-18(2)22-12-8-20(9-13-22)6-5-7-24(16-21-10-14-23(15-11-21)19(3)4)26(32)28(34)29(35)27(33)25(31)17-30/h5,8-15,18-19,25-35H,6,16-17H2,1-4H3/t7?,25-,26?,27+,28+,29-/m0/s1
InChIKeyPLKGOQDETLLFLY-KJEOOEQXSA-N
XLogP2.60
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol (CID 141460011) is (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is CC(C)c1ccc(CC=C=C(Cc2ccc(C(C)C)cc2)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1.
What is the InChIKey of (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
The InChIKey is PLKGOQDETLLFLY-KJEOOEQXSA-N. The full InChI is InChI=1S/C29H40O6/c1-18(2)22-12-8-20(9-13-22)6-5-7-24(16-21-10-14-23(15-11-21)19(3)4)26(32)28(34)29(35)27(33)25(31)17-30/h5,8-15,18-19,25-35H,6,16-17H2,1-4H3/t7?,25-,26?,27+,28+,29-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol has a molecular weight of 484.63 g/mol, XLogP of 2.60, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-10-(4-propan-2-ylphenyl)-7-[(4-propan-2-ylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141460011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).