[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate

C27H36O5 — CID 58388328

IUPAC[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate
SMILESC=C1C=Cc2ccc(OC/C=C(\C)CC/C=C(\C)CC[C@@H](OC(C)=O)C(C)(C)O)cc2O1
InChIInChI=1S/C27H36O5/c1-19(10-15-26(27(5,6)29)32-22(4)28)8-7-9-20(2)16-17-30-24-14-13-23-12-11-21(3)31-25(23)18-24/h8,11-14,16,18,26,29H,3,7,9-10,15,17H2,1-2,4-6H3/b19-8+,20-16+/t26-/m1/s1
InChIKeySIYBNMBZSLDEBR-YRFNIJFQSA-N
MW440.58 g/mol
LogP6.14
Rot. Bonds11

About [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate

[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate (PubChem CID 58388328) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate
PubChem CID58388328
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate
SMILESC=C1C=Cc2ccc(OC/C=C(\C)CC/C=C(\C)CC[C@@H](OC(C)=O)C(C)(C)O)cc2O1
InChIInChI=1S/C27H36O5/c1-19(10-15-26(27(5,6)29)32-22(4)28)8-7-9-20(2)16-17-30-24-14-13-23-12-11-21(3)31-25(23)18-24/h8,11-14,16,18,26,29H,3,7,9-10,15,17H2,1-2,4-6H3/b19-8+,20-16+/t26-/m1/s1
InChIKeySIYBNMBZSLDEBR-YRFNIJFQSA-N
XLogP6.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
CID 24801245
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
6-[(E)-6-methoxy-3,7,7-trimethyloct-2-enoxy]-2,3-dihydro-1-benzofuran
CID 21485168
(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
CID 74319234
[7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate
CID 162933728
2-methylidene-7-prop-2-ynoxychromene
CID 174339734
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
CID 71574037
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate
CID 102147309

Frequently Asked Questions

What is the IUPAC name of [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate?
The IUPAC name of [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate (CID 58388328) is [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate.
What is the SMILES notation for [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate?
The canonical SMILES for [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate is C=C1C=Cc2ccc(OC/C=C(\C)CC/C=C(\C)CC[C@@H](OC(C)=O)C(C)(C)O)cc2O1.
What is the InChIKey of [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate?
The InChIKey is SIYBNMBZSLDEBR-YRFNIJFQSA-N. The full InChI is InChI=1S/C27H36O5/c1-19(10-15-26(27(5,6)29)32-22(4)28)8-7-9-20(2)16-17-30-24-14-13-23-12-11-21(3)31-25(23)18-24/h8,11-14,16,18,26,29H,3,7,9-10,15,17H2,1-2,4-6H3/b19-8+,20-16+/t26-/m1/s1.
What are the key properties of [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate?
[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate has a molecular weight of 440.58 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate is sourced from PubChem (CID 58388328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).