[(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate

C22H34O2 — CID 11024023

IUPAC[(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](OC(C)=O)C[C@@]12C
InChIInChI=1S/C22H34O2/c1-8-15(2)9-11-19-16(3)10-12-20-21(5,6)13-18(24-17(4)23)14-22(19,20)7/h8-9,18-20H,1,3,10-14H2,2,4-7H3/b15-9-/t18-,19-,20-,22+/m1/s1
InChIKeyFURHYCBPWRCHKE-AVUJTOBSSA-N
MW330.51 g/mol
LogP5.85
Rot. Bonds4

About [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate

[(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 11024023) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID11024023
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](OC(C)=O)C[C@@]12C
InChIInChI=1S/C22H34O2/c1-8-15(2)9-11-19-16(3)10-12-20-21(5,6)13-18(24-17(4)23)14-22(19,20)7/h8-9,18-20H,1,3,10-14H2,2,4-7H3/b15-9-/t18-,19-,20-,22+/m1/s1
InChIKeyFURHYCBPWRCHKE-AVUJTOBSSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 11024023) is [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate is C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](OC(C)=O)C[C@@]12C.
What is the InChIKey of [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is FURHYCBPWRCHKE-AVUJTOBSSA-N. The full InChI is InChI=1S/C22H34O2/c1-8-15(2)9-11-19-16(3)10-12-20-21(5,6)13-18(24-17(4)23)14-22(19,20)7/h8-9,18-20H,1,3,10-14H2,2,4-7H3/b15-9-/t18-,19-,20-,22+/m1/s1.
What are the key properties of [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 330.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 11024023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).