(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol

C15H28O4 — CID 16742799

IUPAC(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
SMILESCC(C)[C@]1(O)CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2[C@@H]1O
InChIInChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyMAZFBCJNIUKTID-MNQBEEPXSA-N
MW272.38 g/mol
LogP1.06
Rot. Bonds1

About (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol

(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol (PubChem CID 16742799) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol.

Molecular Properties

Compound Name(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
PubChem CID16742799
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol
SMILESCC(C)[C@]1(O)CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2[C@@H]1O
InChIInChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyMAZFBCJNIUKTID-MNQBEEPXSA-N
XLogP1.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol with MolForge

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Related Compounds

Trichocarane C
CID 10563048
(1aS,4S,4aS,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,6,7-triol
CID 16091541
Saniculamoid C
CID 53360478
(1S,3R,4R,5R)-4-(2-hydroxyethyl)-5-(hydroxymethyl)-1-methylcyclopentane-1,3-diol
CID 10845356
(1aS,4S,4aS,7R,7aR,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 10967052
(1aS,4S,4aS,7R,7aS,7bS)-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 145985613
Hebelodendrol
CID 15484649
(1R,3aR,7S,8R,8aS)-3a,7-dimethyl-1-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-azulene-1,7,8-triol
CID 25112861
Teuclatriol
CID 91884970
10-Epiteuclatriol
CID 101447991
(1S,3aR,4R,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 145977616
Xylaranol B
CID 46217966

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol?
The IUPAC name of (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol (CID 16742799) is (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol.
What is the SMILES notation for (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol?
The canonical SMILES for (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol is CC(C)[C@]1(O)CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2[C@@H]1O.
What is the InChIKey of (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol?
The InChIKey is MAZFBCJNIUKTID-MNQBEEPXSA-N. The full InChI is InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1.
What are the key properties of (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol?
(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol has a molecular weight of 272.38 g/mol, XLogP of 1.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol is sourced from PubChem (CID 16742799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).