(1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol

C21H30O4 — CID 139590070

IUPAC(1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol
SMILESC=C(C#CC1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-13-18(22)20(24)21(25)19(17)23/h7,9,13,18-25H,4-6,8,10H2,1-3H3/b15-9+/t18-,19-,20-,21-/m1/s1
InChIKeyCADYTUXNRNXAES-NYJGJKORSA-N
MW346.47 g/mol
LogP2.40
Rot. Bonds6

About (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol

(1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 139590070) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol
PubChem CID139590070
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol
SMILESC=C(C#CC1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-13-18(22)20(24)21(25)19(17)23/h7,9,13,18-25H,4-6,8,10H2,1-3H3/b15-9+/t18-,19-,20-,21-/m1/s1
InChIKeyCADYTUXNRNXAES-NYJGJKORSA-N
XLogP2.40
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol (CID 139590070) is (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol is C=C(C#CC1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is CADYTUXNRNXAES-NYJGJKORSA-N. The full InChI is InChI=1S/C21H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-13-18(22)20(24)21(25)19(17)23/h7,9,13,18-25H,4-6,8,10H2,1-3H3/b15-9+/t18-,19-,20-,21-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol?
(1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 346.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]cyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 139590070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).