3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

C42H58O4 — CID 162850080

IUPAC3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
SMILESC=C[C@@](C)(CCC=C(C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc([C@](C)(C=C)CCC=C(C)CCC=C(C)C)cc(O)c2O)c1
InChIInChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/t41-,42+
InChIKeyFBBLBOYXADGJGC-ZRKBJOGQSA-N
MW626.92 g/mol
LogP12.01
Rot. Bonds17

About 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol (PubChem CID 162850080) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
PubChem CID162850080
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Name3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
SMILESC=C[C@@](C)(CCC=C(C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc([C@](C)(C=C)CCC=C(C)CCC=C(C)C)cc(O)c2O)c1
InChIInChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/t41-,42+
InChIKeyFBBLBOYXADGJGC-ZRKBJOGQSA-N
XLogP12.01
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol with MolForge

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Related Compounds

3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
CID 5353875
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
5-(3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl)-3-methylbenzene-1,2-diol
CID 71117249
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-4,6-dimethylbenzene-1,2-diol
CID 71477178
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol
CID 166441704
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The IUPAC name of 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol (CID 162850080) is 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The canonical SMILES for 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol is C=C[C@@](C)(CCC=C(C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc([C@](C)(C=C)CCC=C(C)CCC=C(C)C)cc(O)c2O)c1.
What is the InChIKey of 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The InChIKey is FBBLBOYXADGJGC-ZRKBJOGQSA-N. The full InChI is InChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/t41-,42+.
What are the key properties of 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol has a molecular weight of 626.92 g/mol, XLogP of 12.01, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxy-5-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol is sourced from PubChem (CID 162850080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).