5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione

C30H38O6 — CID 14164864

IUPAC5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC[C@H](C)C1=C(O)C(C2=C(C)C(=O)C(=O)C([C@@H](C)CCC=C(C)C)=C2O)=C(C)C(=O)C1=O
InChIInChI=1S/C30H38O6/c1-15(2)11-9-13-17(5)21-27(33)23(19(7)25(31)29(21)35)24-20(8)26(32)30(36)22(28(24)34)18(6)14-10-12-16(3)4/h11-12,17-18,33-34H,9-10,13-14H2,1-8H3/t17-,18-/m0/s1
InChIKeyNBYURTVEIQMHJD-ROUUACIJSA-N
MW494.63 g/mol
LogP6.31
Rot. Bonds9

About 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione

5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 14164864) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione
PubChem CID14164864
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC[C@H](C)C1=C(O)C(C2=C(C)C(=O)C(=O)C([C@@H](C)CCC=C(C)C)=C2O)=C(C)C(=O)C1=O
InChIInChI=1S/C30H38O6/c1-15(2)11-9-13-17(5)21-27(33)23(19(7)25(31)29(21)35)24-20(8)26(32)30(36)22(28(24)34)18(6)14-10-12-16(3)4/h11-12,17-18,33-34H,9-10,13-14H2,1-8H3/t17-,18-/m0/s1
InChIKeyNBYURTVEIQMHJD-ROUUACIJSA-N
XLogP6.31
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione with MolForge

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118338610
5-(2-Cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 118722295
3-Hexyl-5-(5-hexyl-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 156009541
4-hydroxy-5-[6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 156014481
Cmnpd11416
CID 5472716
Mochiquinone
CID 21775893
Elisabethadione
CID 10267843
3-(3,7-Dimethylocta-2,6-dienyl)-5-[5-(3,7-dimethylocta-2,6-dienyl)-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 154101929
3-(2,2-Dimethylpropyl)-5-[5-(2,2-dimethylpropyl)-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]-4-hydroxycyclohexa-3,5-diene-1,2-dione
CID 12180201
4-Hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 14563008
3-[1-(2,5-Dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-4-hydroxy-5-methyl-6-tridecylcyclohexa-3,5-diene-1,2-dione
CID 171989736
4-hydroxy-5-methyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 178305767

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione (CID 14164864) is 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione is CC(C)=CCC[C@H](C)C1=C(O)C(C2=C(C)C(=O)C(=O)C([C@@H](C)CCC=C(C)C)=C2O)=C(C)C(=O)C1=O.
What is the InChIKey of 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is NBYURTVEIQMHJD-ROUUACIJSA-N. The full InChI is InChI=1S/C30H38O6/c1-15(2)11-9-13-17(5)21-27(33)23(19(7)25(31)29(21)35)24-20(8)26(32)30(36)22(28(24)34)18(6)14-10-12-16(3)4/h11-12,17-18,33-34H,9-10,13-14H2,1-8H3/t17-,18-/m0/s1.
What are the key properties of 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione?
5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 494.63 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[6-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,4-dioxocyclohexa-1,5-dien-1-yl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14164864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).