4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol

C30H40O4 — CID 142731458

IUPAC4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol
SMILESC=C(C)C(C)c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)CCC(C)(C)O3)c(O)cc1O
InChIInChI=1S/C30H40O4/c1-18(2)11-12-23-21(16-28(33)29-24(23)13-14-30(6,7)34-29)9-8-10-22-15-25(20(5)19(3)4)27(32)17-26(22)31/h11,15-17,20,31-33H,3,8-10,12-14H2,1-2,4-7H3
InChIKeyMTZNZGFFNBJELS-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.27
Rot. Bonds8

About 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol

4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol (PubChem CID 142731458) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol
PubChem CID142731458
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol
SMILESC=C(C)C(C)c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)CCC(C)(C)O3)c(O)cc1O
InChIInChI=1S/C30H40O4/c1-18(2)11-12-23-21(16-28(33)29-24(23)13-14-30(6,7)34-29)9-8-10-22-15-25(20(5)19(3)4)27(32)17-26(22)31/h11,15-17,20,31-33H,3,8-10,12-14H2,1-2,4-7H3
InChIKeyMTZNZGFFNBJELS-UHFFFAOYSA-N
XLogP7.27
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol?
The IUPAC name of 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol (CID 142731458) is 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol is C=C(C)C(C)c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)CCC(C)(C)O3)c(O)cc1O.
What is the InChIKey of 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol?
The InChIKey is MTZNZGFFNBJELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-18(2)11-12-23-21(16-28(33)29-24(23)13-14-30(6,7)34-29)9-8-10-22-15-25(20(5)19(3)4)27(32)17-26(22)31/h11,15-17,20,31-33H,3,8-10,12-14H2,1-2,4-7H3.
What are the key properties of 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol?
4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol has a molecular weight of 464.65 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(3-methylbut-3-en-2-yl)benzene-1,3-diol is sourced from PubChem (CID 142731458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).