(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione

C26H32O5 — CID 163027757

IUPAC(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CCCC(C)=CC[C@@]12O[C@]1(CC=C(C)C)C(=O)c1c(cc(O)c(C)c1O)C2=O
InChIInChI=1S/C26H32O5/c1-15(2)8-7-9-17(5)11-13-25-23(29)19-14-20(27)18(6)22(28)21(19)24(30)26(25,31-25)12-10-16(3)4/h8,10-11,14,27-28H,7,9,12-13H2,1-6H3/t25-,26+/m0/s1
InChIKeySPBCICJVKKIBOS-IZZNHLLZSA-N
MW424.54 g/mol
LogP5.73
Rot. Bonds7

About (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione

(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 163027757) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
PubChem CID163027757
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CCCC(C)=CC[C@@]12O[C@]1(CC=C(C)C)C(=O)c1c(cc(O)c(C)c1O)C2=O
InChIInChI=1S/C26H32O5/c1-15(2)8-7-9-17(5)11-13-25-23(29)19-14-20(27)18(6)22(28)21(19)24(30)26(25,31-25)12-10-16(3)4/h8,10-11,14,27-28H,7,9,12-13H2,1-6H3/t25-,26+/m0/s1
InChIKeySPBCICJVKKIBOS-IZZNHLLZSA-N
XLogP5.73
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
CID 163038565
1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-4-(methoxymethoxy)-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 11027046
(4aR)-3,4a-dichloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
CID 10254606
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
CID 90657799
(2S,4S)-2-chloro-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6,8-trihydroxy-2-(3-methylbut-2-enyl)naphthalene-1,3-dione
CID 129011513
(3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
CID 73335000
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal
CID 139586143
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
(3R)-2,3,5-trimethyl-6-oxido-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-diene-1-carboxylate
CID 137333726
(2S)-2,7,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242640

Frequently Asked Questions

What is the IUPAC name of (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione (CID 163027757) is (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione is CC(C)=CCCC(C)=CC[C@@]12O[C@]1(CC=C(C)C)C(=O)c1c(cc(O)c(C)c1O)C2=O.
What is the InChIKey of (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is SPBCICJVKKIBOS-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H32O5/c1-15(2)8-7-9-17(5)11-13-25-23(29)19-14-20(27)18(6)22(28)21(19)24(30)26(25,31-25)12-10-16(3)4/h8,10-11,14,27-28H,7,9,12-13H2,1-6H3/t25-,26+/m0/s1.
What are the key properties of (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione?
(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 424.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 163027757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).