(1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol

C27H44O4 — CID 160936006

IUPAC(1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)[C@H](C)/C(=C\C=C(C)C)[C@H](C)[C@H]1O.CC(C)=C/C=C1\[C@@H](C)[C@@H](O)C[C@H](O)[C@H]1C
InChIInChI=1S/C14H22O2.C13H22O2/c1-8(2)6-7-12-9(3)13(15)11(5)14(16)10(12)4;1-8(2)5-6-11-9(3)12(14)7-13(15)10(11)4/h6-7,9-10,13-16H,5H2,1-4H3;5-6,9-10,12-15H,7H2,1-4H3/b12-7-;11-6-/t9-,10+,13+,14+;9-,10+,12-,13-/m00/s1
InChIKeySTWOCXUNVUKEFU-FBPHSSJJSA-N
MW432.65 g/mol
LogP4.72
Rot. Bonds2

About (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol

(1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol (PubChem CID 160936006) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol
PubChem CID160936006
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)[C@H](C)/C(=C\C=C(C)C)[C@H](C)[C@H]1O.CC(C)=C/C=C1\[C@@H](C)[C@@H](O)C[C@H](O)[C@H]1C
InChIInChI=1S/C14H22O2.C13H22O2/c1-8(2)6-7-12-9(3)13(15)11(5)14(16)10(12)4;1-8(2)5-6-11-9(3)12(14)7-13(15)10(11)4/h6-7,9-10,13-16H,5H2,1-4H3;5-6,9-10,12-15H,7H2,1-4H3/b12-7-;11-6-/t9-,10+,13+,14+;9-,10+,12-,13-/m00/s1
InChIKeySTWOCXUNVUKEFU-FBPHSSJJSA-N
XLogP4.72
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol (CID 160936006) is (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)[C@H](C)/C(=C\C=C(C)C)[C@H](C)[C@H]1O.CC(C)=C/C=C1\[C@@H](C)[C@@H](O)C[C@H](O)[C@H]1C.
What is the InChIKey of (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol?
The InChIKey is STWOCXUNVUKEFU-FBPHSSJJSA-N. The full InChI is InChI=1S/C14H22O2.C13H22O2/c1-8(2)6-7-12-9(3)13(15)11(5)14(16)10(12)4;1-8(2)5-6-11-9(3)12(14)7-13(15)10(11)4/h6-7,9-10,13-16H,5H2,1-4H3;5-6,9-10,12-15H,7H2,1-4H3/b12-7-;11-6-/t9-,10+,13+,14+;9-,10+,12-,13-/m00/s1.
What are the key properties of (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol?
(1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol has a molecular weight of 432.65 g/mol, XLogP of 4.72, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)cyclohexane-1,3-diol;(1R,3R,4S,6R)-4,6-dimethyl-5-(3-methylbut-2-enylidene)-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 160936006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).