(3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene

C25H30O3 — CID 102124396

IUPAC(3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(ccc3ccc(OC4CCCCO4)cc23)O1
InChIInChI=1S/C25H30O3/c1-18(2)7-6-14-25(3)15-13-21-22-17-20(27-24-8-4-5-16-26-24)11-9-19(22)10-12-23(21)28-25/h7,9-13,15,17,24H,4-6,8,14,16H2,1-3H3/t24?,25-/m1/s1
InChIKeyXCXLGCMPEVWLQR-WUBHUQEYSA-N
MW378.51 g/mol
LogP6.66
Rot. Bonds5

About (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene

(3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene (PubChem CID 102124396) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene.

Molecular Properties

Compound Name(3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene
PubChem CID102124396
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(ccc3ccc(OC4CCCCO4)cc23)O1
InChIInChI=1S/C25H30O3/c1-18(2)7-6-14-25(3)15-13-21-22-17-20(27-24-8-4-5-16-26-24)11-9-19(22)10-12-23(21)28-25/h7,9-13,15,17,24H,4-6,8,14,16H2,1-3H3/t24?,25-/m1/s1
InChIKeyXCXLGCMPEVWLQR-WUBHUQEYSA-N
XLogP6.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R)-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromen-9-yl]oxymethoxy]ethyl-trimethylsilane
CID 102124419
2-(3,4-dimethylphenoxy)oxane
CID 10987441
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
9-methyl-2,7-bis(oxan-2-yloxy)fluoren-9-ol
CID 154680130
(3R)-10-methoxy-3-methyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole-8-carbaldehyde
CID 163192949
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 155537241
1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone
CID 12566051
5-(oxan-2-yloxy)-1-benzofuran
CID 67340749
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
CID 125486916
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 11547723

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene?
The IUPAC name of (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene (CID 102124396) is (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene.
What is the SMILES notation for (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene?
The canonical SMILES for (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene is CC(C)=CCC[C@]1(C)C=Cc2c(ccc3ccc(OC4CCCCO4)cc23)O1.
What is the InChIKey of (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene?
The InChIKey is XCXLGCMPEVWLQR-WUBHUQEYSA-N. The full InChI is InChI=1S/C25H30O3/c1-18(2)7-6-14-25(3)15-13-21-22-17-20(27-24-8-4-5-16-26-24)11-9-19(22)10-12-23(21)28-25/h7,9-13,15,17,24H,4-6,8,14,16H2,1-3H3/t24?,25-/m1/s1.
What are the key properties of (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene?
(3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene has a molecular weight of 378.51 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-3-(4-methylpent-3-enyl)-9-(oxan-2-yloxy)benzo[f]chromene is sourced from PubChem (CID 102124396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).