[(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate

C29H42O5 — CID 5326352

IUPAC[(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C29H42O5/c1-20(2)10-9-17-29(7,33)28(34-24(6)30)16-14-22(4)12-8-11-21(3)13-15-25-19-26(31)23(5)18-27(25)32/h10,12-13,18-19,28,33H,8-9,11,14-17H2,1-7H3/b21-13+,22-12+/t28-,29+/m1/s1
InChIKeyRYFPLEWULNMWTG-NOCFZQFRSA-N
MW470.65 g/mol
LogP6.28
Rot. Bonds13

About [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate

[(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate (PubChem CID 5326352) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate.

Molecular Properties

Compound Name[(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate
PubChem CID5326352
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C29H42O5/c1-20(2)10-9-17-29(7,33)28(34-24(6)30)16-14-22(4)12-8-11-21(3)13-15-25-19-26(31)23(5)18-27(25)32/h10,12-13,18-19,28,33H,8-9,11,14-17H2,1-7H3/b21-13+,22-12+/t28-,29+/m1/s1
InChIKeyRYFPLEWULNMWTG-NOCFZQFRSA-N
XLogP6.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate with MolForge

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Related Compounds

Capilloquinone
CID 46210742
(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56662800
Plastoquinone 2
CID 11962107
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56679841
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] acetate
CID 21725059
Concentricol B
CID 101206529
(6E,10R,11R,14E,15aS)-11-hydroxy-10-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 102442820
(2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one
CID 162874020
(2R)-2-[(E,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one
CID 162874021
(2S)-2-[(Z,1S)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(E)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one
CID 162874287
2-[(2E,6E,10S,11R)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 162958655

Frequently Asked Questions

What is the IUPAC name of [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate?
The IUPAC name of [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate (CID 5326352) is [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate.
What is the SMILES notation for [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate?
The canonical SMILES for [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate is CC(=O)O[C@H](CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)[C@@](C)(O)CCC=C(C)C.
What is the InChIKey of [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate?
The InChIKey is RYFPLEWULNMWTG-NOCFZQFRSA-N. The full InChI is InChI=1S/C29H42O5/c1-20(2)10-9-17-29(7,33)28(34-24(6)30)16-14-22(4)12-8-11-21(3)13-15-25-19-26(31)23(5)18-27(25)32/h10,12-13,18-19,28,33H,8-9,11,14-17H2,1-7H3/b21-13+,22-12+/t28-,29+/m1/s1.
What are the key properties of [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate?
[(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate has a molecular weight of 470.65 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate is sourced from PubChem (CID 5326352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).