(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

C25H31ClO5 — CID 129011513

IUPAC(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
SMILESCC(C)=CCC/C(C)=C/C[C@@]1(O)C(=O)[C@](Cl)(CC=C(C)C)C(=O)c2c(O)cc(O)cc21
InChIInChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)19-13-18(27)14-20(28)21(19)22(29)24(26,23(25)30)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3/b17-10+/t24-,25-/m0/s1
InChIKeyLFFBTGIIOTVWFQ-GFNWSNCPSA-N
MW446.97 g/mol
LogP5.47
Rot. Bonds7

About (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

(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 (PubChem CID 129011513) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129011513
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Name(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
SMILESCC(C)=CCC/C(C)=C/C[C@@]1(O)C(=O)[C@](Cl)(CC=C(C)C)C(=O)c2c(O)cc(O)cc21
InChIInChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)19-13-18(27)14-20(28)21(19)22(29)24(26,23(25)30)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3/b17-10+/t24-,25-/m0/s1
InChIKeyLFFBTGIIOTVWFQ-GFNWSNCPSA-N
XLogP5.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
CID 76853551
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
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
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
methane;1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 161286673
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 101110303
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 139031176

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/C[C@@]1(O)C(=O)[C@](Cl)(CC=C(C)C)C(=O)c2c(O)cc(O)cc21.
What is the InChIKey of (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?
The InChIKey is LFFBTGIIOTVWFQ-GFNWSNCPSA-N. The full InChI is InChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)19-13-18(27)14-20(28)21(19)22(29)24(26,23(25)30)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3/b17-10+/t24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.97 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129011513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).