(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone

C28H26O8 — CID 135035640

IUPAC(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone
SMILESC/C=C/C=C/C(=O)C[C@]12C(=O)C(O)=C(C)C(=O)[C@H]1[C@H](C(=O)/C=C/C=C/C)C1=C2C(O)=C(C)C(=O)C1=O
InChIInChI=1S/C28H26O8/c1-5-7-9-11-16(29)13-28-20(23(32)15(4)25(34)27(28)36)18(17(30)12-10-8-6-2)19-21(28)22(31)14(3)24(33)26(19)35/h5-12,18,20,31,34H,13H2,1-4H3/b7-5+,8-6+,11-9+,12-10+/t18-,20-,28+/m1/s1
InChIKeyUMQRBUAYMUKJFU-YFOKIFIXSA-N
MW490.51 g/mol
LogP3.28
Rot. Bonds7

About (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone

(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone (PubChem CID 135035640) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone.

Molecular Properties

Compound Name(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone
PubChem CID135035640
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone
SMILESC/C=C/C=C/C(=O)C[C@]12C(=O)C(O)=C(C)C(=O)[C@H]1[C@H](C(=O)/C=C/C=C/C)C1=C2C(O)=C(C)C(=O)C1=O
InChIInChI=1S/C28H26O8/c1-5-7-9-11-16(29)13-28-20(23(32)15(4)25(34)27(28)36)18(17(30)12-10-8-6-2)19-21(28)22(31)14(3)24(33)26(19)35/h5-12,18,20,31,34H,13H2,1-4H3/b7-5+,8-6+,11-9+,12-10+/t18-,20-,28+/m1/s1
InChIKeyUMQRBUAYMUKJFU-YFOKIFIXSA-N
XLogP3.28
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-2,6-dimethoxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,4,5,8-tetrone
CID 164666346
(4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 156632518
2-(Cyclohexanecarbonyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174453670
(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3Z,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone
CID 177621522
(4bS,8aS,9S)-9-[(4E)-hexa-2,4-dienoyl]-2,6-dimethoxy-3,7-dimethyl-4b-[(3Z,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,4,5,8-tetrone
CID 177621915

Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone?
The IUPAC name of (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone (CID 135035640) is (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone.
What is the SMILES notation for (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone?
The canonical SMILES for (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone is C/C=C/C=C/C(=O)C[C@]12C(=O)C(O)=C(C)C(=O)[C@H]1[C@H](C(=O)/C=C/C=C/C)C1=C2C(O)=C(C)C(=O)C1=O.
What is the InChIKey of (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone?
The InChIKey is UMQRBUAYMUKJFU-YFOKIFIXSA-N. The full InChI is InChI=1S/C28H26O8/c1-5-7-9-11-16(29)13-28-20(23(32)15(4)25(34)27(28)36)18(17(30)12-10-8-6-2)19-21(28)22(31)14(3)24(33)26(19)35/h5-12,18,20,31,34H,13H2,1-4H3/b7-5+,8-6+,11-9+,12-10+/t18-,20-,28+/m1/s1.
What are the key properties of (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone?
(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone has a molecular weight of 490.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-4,6-dihydroxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,2,5,8-tetrone is sourced from PubChem (CID 135035640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).