(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

C30H30O8 — CID 164666346

IUPAC(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
SMILESC/C=C/C=C/C(=O)C[C@]12C(=O)C(OC)=C(C)C(=O)[C@H]1[C@H](C(=O)/C=C/C=C/C)C1=C2C(=O)C(C)=C(OC)C1=O
InChIInChI=1S/C30H30O8/c1-7-9-11-13-18(31)15-30-22(25(34)17(4)28(38-6)29(30)36)20(19(32)14-12-10-8-2)21-23(30)24(33)16(3)27(37-5)26(21)35/h7-14,20,22H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+/t20-,22-,30+/m1/s1
InChIKeySIEDXVGUZNMSRD-UPUCNKOXSA-N
MW518.56 g/mol
LogP3.45
Rot. Bonds9

About (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

(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 (PubChem CID 164666346) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164666346
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name(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
SMILESC/C=C/C=C/C(=O)C[C@]12C(=O)C(OC)=C(C)C(=O)[C@H]1[C@H](C(=O)/C=C/C=C/C)C1=C2C(=O)C(C)=C(OC)C1=O
InChIInChI=1S/C30H30O8/c1-7-9-11-13-18(31)15-30-22(25(34)17(4)28(38-6)29(30)36)20(19(32)14-12-10-8-2)21-23(30)24(33)16(3)27(37-5)26(21)35/h7-14,20,22H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+/t20-,22-,30+/m1/s1
InChIKeySIEDXVGUZNMSRD-UPUCNKOXSA-N
XLogP3.45
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
Heliotropinone A
CID 10402654
(4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione
CID 56958630
2-Methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
CID 11609092
(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162911881
(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 11255928
(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
(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone
CID 164666349
(6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162938010
(8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione
CID 163104113
2-Acetyl-5-methoxy-3-(1-methyl-2,6-dioxocyclohexyl)cyclohexa-2,5-diene-1,4-dione
CID 335004
(4aR)-2-methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
CID 101394770

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C=C/C(=O)C[C@]12C(=O)C(OC)=C(C)C(=O)[C@H]1[C@H](C(=O)/C=C/C=C/C)C1=C2C(=O)C(C)=C(OC)C1=O.
What is the InChIKey of (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?
The InChIKey is SIEDXVGUZNMSRD-UPUCNKOXSA-N. The full InChI is InChI=1S/C30H30O8/c1-7-9-11-13-18(31)15-30-22(25(34)17(4)28(38-6)29(30)36)20(19(32)14-12-10-8-2)21-23(30)24(33)16(3)27(37-5)26(21)35/h7-14,20,22H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+/t20-,22-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 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]-2,6-dimethoxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,4,5,8-tetrone is sourced from PubChem (CID 164666346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).