[(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate

C22H34O4 — CID 71508782

IUPAC[(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O
InChIInChI=1S/C22H34O4/c1-15(2)20-11-9-16(3)7-6-8-17(4)21(24)12-10-19(13-22(20)25)14-26-18(5)23/h7-8,13,20-22,24-25H,1,6,9-12,14H2,2-5H3/b16-7+,17-8+,19-13+/t20-,21-,22+/m1/s1
InChIKeyVPBCNTHVTXZKPP-YXEMDWFOSA-N
MW362.51 g/mol
LogP4.25
Rot. Bonds3

About [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate

[(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate (PubChem CID 71508782) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
PubChem CID71508782
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O
InChIInChI=1S/C22H34O4/c1-15(2)20-11-9-16(3)7-6-8-17(4)21(24)12-10-19(13-22(20)25)14-26-18(5)23/h7-8,13,20-22,24-25H,1,6,9-12,14H2,2-5H3/b16-7+,17-8+,19-13+/t20-,21-,22+/m1/s1
InChIKeyVPBCNTHVTXZKPP-YXEMDWFOSA-N
XLogP4.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4E,6S,7R,10E,14S)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
CID 6442232
(4E,6S,7R,10E)-6-hydroxy-4-(methoxymethyl)-10,14-dimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-one
CID 71508211
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 70675881
[(3aR,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162987321
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
(3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl)methyl acetate
CID 162962385
(1Z,5Z,7S,8S,11E)-7-acetyloxy-5,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-1,5,11-triene-1-carboxylic acid
CID 162937994
[(3S)-3-[4-(6-bromo-2-methylhexan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611217
[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118620551
[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 90128581
[(3S)-3-[4-(7-bromo-2-methylheptan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611255

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The IUPAC name of [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate (CID 71508782) is [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate.
What is the SMILES notation for [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The canonical SMILES for [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate is C=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O.
What is the InChIKey of [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The InChIKey is VPBCNTHVTXZKPP-YXEMDWFOSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)20-11-9-16(3)7-6-8-17(4)21(24)12-10-19(13-22(20)25)14-26-18(5)23/h7-8,13,20-22,24-25H,1,6,9-12,14H2,2-5H3/b16-7+,17-8+,19-13+/t20-,21-,22+/m1/s1.
What are the key properties of [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
[(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,4R,7E,10E,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate is sourced from PubChem (CID 71508782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).