5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one

C24H30O4 — CID 71588363

IUPAC5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one
SMILESC=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(C)(C)C=C)C2OC1=O
InChIInChI=1S/C24H30O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,17,19,25H,1-2H2,3-8H3
InChIKeyTXYNUNIBVFHMGB-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.32
Rot. Bonds4

About 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one

5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one (PubChem CID 71588363) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one
PubChem CID71588363
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one
SMILESC=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(C)(C)C=C)C2OC1=O
InChIInChI=1S/C24H30O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,17,19,25H,1-2H2,3-8H3
InChIKeyTXYNUNIBVFHMGB-UHFFFAOYSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Septeremophilane F
CID 15200478
Septeremophilane E
CID 162679343
Septeremophilane D
CID 170988807
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CID 71588362
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CID 60003034
(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate
CID 154812624
(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate
CID 154812625
(9R-cis)-10-Ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano(2,3-f)chromen-2(8H)-one
CID 91733155
(9R-trans)-10-Ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano(2,3-f)chromen-2(8H)-one
CID 91735358
5-Hydroxy-2,2-dimethyl-6-propanoyl-10-propyl-5,6-dihydropyrano[2,3-f]chromen-8-one
CID 70127033
[4-[2-[4-(Cyclohexa-2,4-diene-1-carbonyloxy)cyclohexa-2,4-dien-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-yl] cyclohexa-1,5-diene-1-carboxylate
CID 89474217
4-(7-Chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid
CID 141081108

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one?
The IUPAC name of 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one (CID 71588363) is 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one.
What is the SMILES notation for 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one?
The canonical SMILES for 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one is C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(C)(C)C=C)C2OC1=O.
What is the InChIKey of 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one?
The InChIKey is TXYNUNIBVFHMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,17,19,25H,1-2H2,3-8H3.
What are the key properties of 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one?
5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one has a molecular weight of 382.50 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-9a,10-dihydropyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 71588363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).