[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate

C22H34O3 — CID 162940864

IUPAC[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC1=C(C)CC[C@H]2[C@@](C)(C=O)CCC[C@]12C
InChIInChI=1S/C22H34O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,15,20H,6-10,12-14H2,1-5H3/b16-11+/t20-,21+,22+/m0/s1
InChIKeyFKECBAUPDJBCQZ-ZIXGRAFBSA-N
MW346.51 g/mol
LogP5.40
Rot. Bonds6

About [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 162940864) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID162940864
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC1=C(C)CC[C@H]2[C@@](C)(C=O)CCC[C@]12C
InChIInChI=1S/C22H34O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,15,20H,6-10,12-14H2,1-5H3/b16-11+/t20-,21+,22+/m0/s1
InChIKeyFKECBAUPDJBCQZ-ZIXGRAFBSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate with MolForge

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Related Compounds

[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162948840
[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14633131
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
CID 91120791
ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
8-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
CID 162998240
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine
CID 163170786
[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
CID 11453490
bis([(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate);[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] propanoate
CID 164980667
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 162940864) is [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC1=C(C)CC[C@H]2[C@@](C)(C=O)CCC[C@]12C.
What is the InChIKey of [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is FKECBAUPDJBCQZ-ZIXGRAFBSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,15,20H,6-10,12-14H2,1-5H3/b16-11+/t20-,21+,22+/m0/s1.
What are the key properties of [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 162940864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).