(4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol

C21H28O2 — CID 101212052

IUPAC(4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol
SMILESC=CCCC[C@@]12CCCC=C(C)[C@]1(O)c1ccc(OC)cc1C2
InChIInChI=1S/C21H28O2/c1-4-5-7-12-20-13-8-6-9-16(2)21(20,22)19-11-10-18(23-3)14-17(19)15-20/h4,9-11,14,22H,1,5-8,12-13,15H2,2-3H3/t20-,21-/m0/s1
InChIKeyWNVJZNWRVIASIV-SFTDATJTSA-N
MW312.45 g/mol
LogP4.91
Rot. Bonds5

About (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol

(4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol (PubChem CID 101212052) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol.

Molecular Properties

Compound Name(4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol
PubChem CID101212052
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol
SMILESC=CCCC[C@@]12CCCC=C(C)[C@]1(O)c1ccc(OC)cc1C2
InChIInChI=1S/C21H28O2/c1-4-5-7-12-20-13-8-6-9-16(2)21(20,22)19-11-10-18(23-3)14-17(19)15-20/h4,9-11,14,22H,1,5-8,12-13,15H2,2-3H3/t20-,21-/m0/s1
InChIKeyWNVJZNWRVIASIV-SFTDATJTSA-N
XLogP4.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol with MolForge

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Related Compounds

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2-methoxy-5-methyl-8,9-dihydro-7H-benzo[7]annulene
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7-methoxy-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
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Frequently Asked Questions

What is the IUPAC name of (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol?
The IUPAC name of (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol (CID 101212052) is (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol.
What is the SMILES notation for (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol?
The canonical SMILES for (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol is C=CCCC[C@@]12CCCC=C(C)[C@]1(O)c1ccc(OC)cc1C2.
What is the InChIKey of (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol?
The InChIKey is WNVJZNWRVIASIV-SFTDATJTSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-5-7-12-20-13-8-6-9-16(2)21(20,22)19-11-10-18(23-3)14-17(19)15-20/h4,9-11,14,22H,1,5-8,12-13,15H2,2-3H3/t20-,21-/m0/s1.
What are the key properties of (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol?
(4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol has a molecular weight of 312.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,9aS)-2-methoxy-5-methyl-9a-pent-4-enyl-7,8,9,10-tetrahydrobenzo[a]azulen-4b-ol is sourced from PubChem (CID 101212052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).