(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

C15H28O3 — CID 25112861

IUPAC(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
SMILESCC(C)[C@]1(O)CC[C@@]2(C)CCC[C@](C)(O)[C@H](O)[C@H]21
InChIInChI=1S/C15H28O3/c1-10(2)15(18)9-8-13(3)6-5-7-14(4,17)12(16)11(13)15/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyVZFZTNQVDXDENW-ARILJUKYSA-N
MW256.39 g/mol
LogP2.09
Rot. Bonds1

About (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

(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 (PubChem CID 25112861) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25112861
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(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
SMILESCC(C)[C@]1(O)CC[C@@]2(C)CCC[C@](C)(O)[C@H](O)[C@H]21
InChIInChI=1S/C15H28O3/c1-10(2)15(18)9-8-13(3)6-5-7-14(4,17)12(16)11(13)15/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyVZFZTNQVDXDENW-ARILJUKYSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@]1(O)CC[C@@]2(C)CCC[C@](C)(O)[C@H](O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is VZFZTNQVDXDENW-ARILJUKYSA-N. The full InChI is InChI=1S/C15H28O3/c1-10(2)15(18)9-8-13(3)6-5-7-14(4,17)12(16)11(13)15/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 256.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25112861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).