(1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

C22H36O7 — CID 146682785

IUPAC(1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESCC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@@]1(O)[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H36O7/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22(29)19(26)11-16(12-23)20(27)21(22)28/h6,8,10-11,17-21,23-29H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyJBQQKZYFWZIQDY-XMCVGHNMSA-N
MW412.52 g/mol
LogP0.48
Rot. Bonds9

About (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

(1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 146682785) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
PubChem CID146682785
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name(1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESCC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@@]1(O)[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H36O7/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22(29)19(26)11-16(12-23)20(27)21(22)28/h6,8,10-11,17-21,23-29H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyJBQQKZYFWZIQDY-XMCVGHNMSA-N
XLogP0.48
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 50.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol (CID 146682785) is (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol is CC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@@]1(O)[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is JBQQKZYFWZIQDY-XMCVGHNMSA-N. The full InChI is InChI=1S/C22H36O7/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22(29)19(26)11-16(12-23)20(27)21(22)28/h6,8,10-11,17-21,23-29H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
(1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 412.52 g/mol, XLogP of 0.48, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 146682785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).