6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol

C20H32O3 — CID 163094003

IUPAC6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol
SMILESC=C1CCC(C(C)(O)CC=CC(C)(C)O)C(O)C2C(C)=CCC12
InChIInChI=1S/C20H32O3/c1-13-8-10-16(18(21)17-14(2)7-9-15(13)17)20(5,23)12-6-11-19(3,4)22/h6-7,11,15-18,21-23H,1,8-10,12H2,2-5H3
InChIKeySZCSQVCKEKGMCP-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.36
Rot. Bonds4

About 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol

6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol (PubChem CID 163094003) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol.

Molecular Properties

Compound Name6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol
PubChem CID163094003
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol
SMILESC=C1CCC(C(C)(O)CC=CC(C)(C)O)C(O)C2C(C)=CCC12
InChIInChI=1S/C20H32O3/c1-13-8-10-16(18(21)17-14(2)7-9-15(13)17)20(5,23)12-6-11-19(3,4)22/h6-7,11,15-18,21-23H,1,8-10,12H2,2-5H3
InChIKeySZCSQVCKEKGMCP-UHFFFAOYSA-N
XLogP3.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol?
The IUPAC name of 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol (CID 163094003) is 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol.
What is the SMILES notation for 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol?
The canonical SMILES for 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol is C=C1CCC(C(C)(O)CC=CC(C)(C)O)C(O)C2C(C)=CCC12.
What is the InChIKey of 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol?
The InChIKey is SZCSQVCKEKGMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-13-8-10-16(18(21)17-14(2)7-9-15(13)17)20(5,23)12-6-11-19(3,4)22/h6-7,11,15-18,21-23H,1,8-10,12H2,2-5H3.
What are the key properties of 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol?
6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol has a molecular weight of 320.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl)-2-methylhept-3-ene-2,6-diol is sourced from PubChem (CID 163094003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).