3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one

C15H26O5 — CID 163109434

IUPAC3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one
SMILESCC(C)C1(O)C(=O)C2C(CCC2(C)O)C(C)(O)CC1O
InChIInChI=1S/C15H26O5/c1-8(2)15(20)10(16)7-14(4,19)9-5-6-13(3,18)11(9)12(15)17/h8-11,16,18-20H,5-7H2,1-4H3
InChIKeyHSLVMHRNPNCBKF-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.24
Rot. Bonds1

About 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one

3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one (PubChem CID 163109434) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one
PubChem CID163109434
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one
SMILESCC(C)C1(O)C(=O)C2C(CCC2(C)O)C(C)(O)CC1O
InChIInChI=1S/C15H26O5/c1-8(2)15(20)10(16)7-14(4,19)9-5-6-13(3,18)11(9)12(15)17/h8-11,16,18-20H,5-7H2,1-4H3
InChIKeyHSLVMHRNPNCBKF-UHFFFAOYSA-N
XLogP0.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
CID 101222768
Nephthetetraol
CID 163109435
(3S,3aR,5R,8S,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 11021962
(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 11129379
(3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
CID 11833018
(2S,3S,4R)-3,4-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 89743297
(2S,3R,4R)-3,4-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 89743302
(3R)-3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-2-(3-methylbutyl)-5-(2-methylpropanoyl)cyclopentan-1-one
CID 89743315
3,4-Dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 91447054
(2S)-3,4-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 144012467
3,4-Dihydroxy-5-(1-hydroxybutyl)-3-(1-hydroxy-4-methylpentyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 168138723
3,4-Dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(1-hydroxy-2-methylpropyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 168138748

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one?
The IUPAC name of 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one (CID 163109434) is 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one.
What is the SMILES notation for 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one?
The canonical SMILES for 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one is CC(C)C1(O)C(=O)C2C(CCC2(C)O)C(C)(O)CC1O.
What is the InChIKey of 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one?
The InChIKey is HSLVMHRNPNCBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-8(2)15(20)10(16)7-14(4,19)9-5-6-13(3,18)11(9)12(15)17/h8-11,16,18-20H,5-7H2,1-4H3.
What are the key properties of 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one?
3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one has a molecular weight of 286.37 g/mol, XLogP of 0.24, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8-tetrahydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3a,6,7,8a-hexahydroazulen-4-one is sourced from PubChem (CID 163109434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).