[(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate

C22H34O3 — CID 163059973

IUPAC[(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
SMILESC=C[C@@]1(C)CC[C@H](C(=C)/C=C/C(OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C22H34O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-11,18-20,24H,1-2,4,12-14H2,3,5-8H3/b11-10+/t18-,19+,20?,22-/m0/s1
InChIKeyQPTQMTHCYJZSRH-PWXYEWGYSA-N
MW346.51 g/mol
LogP4.99
Rot. Bonds7

About [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate

[(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate (PubChem CID 163059973) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate.

Molecular Properties

Compound Name[(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
PubChem CID163059973
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
SMILESC=C[C@@]1(C)CC[C@H](C(=C)/C=C/C(OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C22H34O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-11,18-20,24H,1-2,4,12-14H2,3,5-8H3/b11-10+/t18-,19+,20?,22-/m0/s1
InChIKeyQPTQMTHCYJZSRH-PWXYEWGYSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate?
The IUPAC name of [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate (CID 163059973) is [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate.
What is the SMILES notation for [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate?
The canonical SMILES for [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate is C=C[C@@]1(C)CC[C@H](C(=C)/C=C/C(OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C.
What is the InChIKey of [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate?
The InChIKey is QPTQMTHCYJZSRH-PWXYEWGYSA-N. The full InChI is InChI=1S/C22H34O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-11,18-20,24H,1-2,4,12-14H2,3,5-8H3/b11-10+/t18-,19+,20?,22-/m0/s1.
What are the key properties of [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate?
[(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate is sourced from PubChem (CID 163059973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).