18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C20H24O7 — CID 91610868

IUPAC18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESCOc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CCC(C)(C)COC2=O
InChIInChI=1S/C20H24O7/c1-20(2)8-7-15(22)18(24)14(21)6-4-5-12-9-13(26-3)10-16(23)17(12)19(25)27-11-20/h9-10,23H,4-8,11H2,1-3H3
InChIKeyRMADTWSTVHPYPH-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.41
Rot. Bonds1

About 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91610868) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91610868
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESCOc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CCC(C)(C)COC2=O
InChIInChI=1S/C20H24O7/c1-20(2)8-7-15(22)18(24)14(21)6-4-5-12-9-13(26-3)10-16(23)17(12)19(25)27-11-20/h9-10,23H,4-8,11H2,1-3H3
InChIKeyRMADTWSTVHPYPH-UHFFFAOYSA-N
XLogP2.41
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-18-hydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90732185
(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90967331
(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91326978
2-methoxy-9,10-dihydrophenanthrene-4,5-diol
CID 11506999
(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
CID 162881070
16-hydroxy-18-methoxy-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-14-one
CID 68870378
7,15,23-trimethoxytetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 102526280
(4S,6Z,9S,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 6918504
6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;ethane;propane
CID 143278523
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
9-hydroxy-7-methoxy-3-methyl-1-oxo-5H-2-benzoxepine-4-carboxylic acid
CID 155978835
5,7-dimethoxy-3H-2-benzofuran-1-one
CID 7314397

Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 91610868) is 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CCC(C)(C)COC2=O.
What is the InChIKey of 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is RMADTWSTVHPYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-20(2)8-7-15(22)18(24)14(21)6-4-5-12-9-13(26-3)10-16(23)17(12)19(25)27-11-20/h9-10,23H,4-8,11H2,1-3H3.
What are the key properties of 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 376.41 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91610868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).