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

C28H36O6 — CID 11027046

IUPAC1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-4-(methoxymethoxy)-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
SMILESCOCOc1cc(OC)c2c(c1)C(=O)C1(C/C=C(\C)CCC=C(C)C)OC1(CC=C(C)C)C2=O
InChIInChI=1S/C28H36O6/c1-18(2)9-8-10-20(5)12-14-27-25(29)22-15-21(33-17-31-6)16-23(32-7)24(22)26(30)28(27,34-27)13-11-19(3)4/h9,11-12,15-16H,8,10,13-14,17H2,1-7H3/b20-12+
InChIKeyNMBZIRAKMGGMSW-UDWIEESQSA-N
MW468.59 g/mol
LogP6.00
Rot. Bonds11

About 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

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 (PubChem CID 11027046) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-4-(methoxymethoxy)-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
PubChem CID11027046
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-4-(methoxymethoxy)-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
SMILESCOCOc1cc(OC)c2c(c1)C(=O)C1(C/C=C(\C)CCC=C(C)C)OC1(CC=C(C)C)C2=O
InChIInChI=1S/C28H36O6/c1-18(2)9-8-10-20(5)12-14-27-25(29)22-15-21(33-17-31-6)16-23(32-7)24(22)26(30)28(27,34-27)13-11-19(3)4/h9,11-12,15-16H,8,10,13-14,17H2,1-7H3/b20-12+
InChIKeyNMBZIRAKMGGMSW-UDWIEESQSA-N
XLogP6.00
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 102255912
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
[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate
CID 66575383
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-2-(methoxymethoxy)-5-propylbenzene
CID 142209158
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
CID 90657799
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
CID 11794855
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
CID 56589442
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1cc(OC)c2c(c1)C(=O)C1(C/C=C(\C)CCC=C(C)C)OC1(CC=C(C)C)C2=O.
What is the InChIKey of 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?
The InChIKey is NMBZIRAKMGGMSW-UDWIEESQSA-N. The full InChI is InChI=1S/C28H36O6/c1-18(2)9-8-10-20(5)12-14-27-25(29)22-15-21(33-17-31-6)16-23(32-7)24(22)26(30)28(27,34-27)13-11-19(3)4/h9,11-12,15-16H,8,10,13-14,17H2,1-7H3/b20-12+.
What are the key properties of 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?
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 has a molecular weight of 468.59 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11027046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).