(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

C28H40O6 — CID 141459553

IUPAC(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1ccccc1C(C)C)[C@@H](O)[C@@](O)(Cc1ccccc1C(C)C)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H40O6/c1-6-27(33,15-20-11-7-9-13-22(20)18(2)3)26(32)28(34,25(31)24(30)17-29)16-21-12-8-10-14-23(21)19(4)5/h6-14,18-19,24-26,29-34H,1,15-17H2,2-5H3/t24-,25+,26+,27?,28+/m0/s1
InChIKeyAPGFHGJLCMBRSU-XKXYPLPJSA-N
MW472.62 g/mol
LogP2.44
Rot. Bonds12

About (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol (PubChem CID 141459553) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
PubChem CID141459553
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1ccccc1C(C)C)[C@@H](O)[C@@](O)(Cc1ccccc1C(C)C)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C28H40O6/c1-6-27(33,15-20-11-7-9-13-22(20)18(2)3)26(32)28(34,25(31)24(30)17-29)16-21-12-8-10-14-23(21)19(4)5/h6-14,18-19,24-26,29-34H,1,15-17H2,2-5H3/t24-,25+,26+,27?,28+/m0/s1
InChIKeyAPGFHGJLCMBRSU-XKXYPLPJSA-N
XLogP2.44
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol (CID 141459553) is (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is C=CC(O)(Cc1ccccc1C(C)C)[C@@H](O)[C@@](O)(Cc1ccccc1C(C)C)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The InChIKey is APGFHGJLCMBRSU-XKXYPLPJSA-N. The full InChI is InChI=1S/C28H40O6/c1-6-27(33,15-20-11-7-9-13-22(20)18(2)3)26(32)28(34,25(31)24(30)17-29)16-21-12-8-10-14-23(21)19(4)5/h6-14,18-19,24-26,29-34H,1,15-17H2,2-5H3/t24-,25+,26+,27?,28+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol has a molecular weight of 472.62 g/mol, XLogP of 2.44, 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)-4,6-bis[(2-propan-2-ylphenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141459553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).