[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate

C24H34O2 — CID 71594124

IUPAC[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate
SMILESCC(C)[C@]1(C)CC[C@]2(C)C=CC(C)(C)CC(OC(=O)c3ccccc3)C12
InChIInChI=1S/C24H34O2/c1-17(2)24(6)15-14-23(5)13-12-22(3,4)16-19(20(23)24)26-21(25)18-10-8-7-9-11-18/h7-13,17,19-20H,14-16H2,1-6H3/t19?,20?,23-,24-/m0/s1
InChIKeyQHWAMSMQWHXNPH-WVYIWEFDSA-N
MW354.53 g/mol
LogP6.28
Rot. Bonds3

About [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate

[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate (PubChem CID 71594124) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate
PubChem CID71594124
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate
SMILESCC(C)[C@]1(C)CC[C@]2(C)C=CC(C)(C)CC(OC(=O)c3ccccc3)C12
InChIInChI=1S/C24H34O2/c1-17(2)24(6)15-14-23(5)13-12-22(3,4)16-19(20(23)24)26-21(25)18-10-8-7-9-11-18/h7-13,17,19-20H,14-16H2,1-6H3/t19?,20?,23-,24-/m0/s1
InChIKeyQHWAMSMQWHXNPH-WVYIWEFDSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate with MolForge

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Related Compounds

Diisodecyl Phthalate
CID 33599
Diisononyl phthalate
CID 590836
Hexyl benzoate
CID 23235
3-Hexenyl benzoate, (3Z)-
CID 5367706
Isobutyl Benzoate
CID 61048
Isoamyl benzoate
CID 7193
Diisooctyl phthalate
CID 33934
2-Ethylhexyl benzoate
CID 94310
Isopropyl Benzoate
CID 13654
Geranyl benzoate
CID 5353011
Bis(3,5,5-trimethylhexyl) phthalate
CID 34277
Amyl Benzoate
CID 16296

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate?
The IUPAC name of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate (CID 71594124) is [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate.
What is the SMILES notation for [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate?
The canonical SMILES for [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate is CC(C)[C@]1(C)CC[C@]2(C)C=CC(C)(C)CC(OC(=O)c3ccccc3)C12.
What is the InChIKey of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate?
The InChIKey is QHWAMSMQWHXNPH-WVYIWEFDSA-N. The full InChI is InChI=1S/C24H34O2/c1-17(2)24(6)15-14-23(5)13-12-22(3,4)16-19(20(23)24)26-21(25)18-10-8-7-9-11-18/h7-13,17,19-20H,14-16H2,1-6H3/t19?,20?,23-,24-/m0/s1.
What are the key properties of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate?
[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate has a molecular weight of 354.53 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate is sourced from PubChem (CID 71594124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).