(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol

C15H26O3 — CID 162975091

IUPAC(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
SMILESCC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CO)CC1
InChIInChI=1S/C15H26O3/c1-10(2)11-4-7-15(18,9-16)12-5-6-14(3,17)13(12)8-11/h8,10,12-13,16-18H,4-7,9H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyIBEULDMGWROYNC-XGUBFFRZSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds2

About (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol

(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol (PubChem CID 162975091) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol.

Molecular Properties

Compound Name(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
PubChem CID162975091
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
SMILESCC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CO)CC1
InChIInChI=1S/C15H26O3/c1-10(2)11-4-7-15(18,9-16)12-5-6-14(3,17)13(12)8-11/h8,10,12-13,16-18H,4-7,9H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyIBEULDMGWROYNC-XGUBFFRZSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol with MolForge

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Related Compounds

[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid
CID 163012453
(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol
CID 162855353
(1R,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 162899759
(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 15934381
(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol
CID 10262917
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 177497802
1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone
CID 78210154
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol
CID 170702889
6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
CID 85287730
2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990708
(3aR,4R)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6-tetrahydro-2H-azulen-4-ol
CID 15433333
(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 10702257

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol?
The IUPAC name of (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol (CID 162975091) is (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol.
What is the SMILES notation for (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol?
The canonical SMILES for (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol is CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CO)CC1.
What is the InChIKey of (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol?
The InChIKey is IBEULDMGWROYNC-XGUBFFRZSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)11-4-7-15(18,9-16)12-5-6-14(3,17)13(12)8-11/h8,10,12-13,16-18H,4-7,9H2,1-3H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol?
(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol is sourced from PubChem (CID 162975091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).