(1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol

C20H32O2 — CID 22832514

IUPAC(1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol
SMILESC=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@H]2[C@H]1C=C[C@@]2(C)O
InChIInChI=1S/C20H32O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)16-11-12-20(5,22)18(16)19(17)21/h7,11-12,14,16-19,21-22H,4,6,8-10H2,1-3,5H3/t14-,16+,17+,18-,19-,20-/m1/s1
InChIKeyCSSNLWVFCWOUIA-YJKDXWGCSA-N
MW304.47 g/mol
LogP4.25
Rot. Bonds4

About (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol

(1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol (PubChem CID 22832514) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol.

Molecular Properties

Compound Name(1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol
PubChem CID22832514
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol
SMILESC=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@H]2[C@H]1C=C[C@@]2(C)O
InChIInChI=1S/C20H32O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)16-11-12-20(5,22)18(16)19(17)21/h7,11-12,14,16-19,21-22H,4,6,8-10H2,1-3,5H3/t14-,16+,17+,18-,19-,20-/m1/s1
InChIKeyCSSNLWVFCWOUIA-YJKDXWGCSA-N
XLogP4.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol?
The IUPAC name of (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol (CID 22832514) is (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol.
What is the SMILES notation for (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol?
The canonical SMILES for (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol is C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@H]2[C@H]1C=C[C@@]2(C)O.
What is the InChIKey of (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol?
The InChIKey is CSSNLWVFCWOUIA-YJKDXWGCSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)16-11-12-20(5,22)18(16)19(17)21/h7,11-12,14,16-19,21-22H,4,6,8-10H2,1-3,5H3/t14-,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol?
(1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol has a molecular weight of 304.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7S,8R,8aR)-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-4-methylidene-3a,5,6,7,8,8a-hexahydroazulene-1,8-diol is sourced from PubChem (CID 22832514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).