(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C20H26O5 — CID 91735260

IUPAC(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESCOc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C\2
InChIInChI=1S/C20H26O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h5,9,12-14H,4,6-8,10-11H2,1-3H3/b9-5-/t14-/m0/s1
InChIKeyMYILAUURZUNHGP-UQYHUFHVSA-N
MW346.42 g/mol
LogP4.19
Rot. Bonds2

About (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 91735260) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
PubChem CID91735260
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESCOc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C\2
InChIInChI=1S/C20H26O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h5,9,12-14H,4,6-8,10-11H2,1-3H3/b9-5-/t14-/m0/s1
InChIKeyMYILAUURZUNHGP-UQYHUFHVSA-N
XLogP4.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3703541
16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 4836551
[2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium
CID 4979194
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
(4R,7Z)-14,16-dimethoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-2-one
CID 71600221
(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
CID 91604389
(4S,12E)-18-hydroxy-16-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 102368707
20-(3,5-dimethoxyphenyl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
CID 163084402
methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate
CID 4076450
(4S,8S,12Z)-8,18-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 20842527
(4S)-20-(3,5-dimethoxyphenyl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
CID 71827498
[(4R)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
CID 162920719

Frequently Asked Questions

What is the IUPAC name of (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The IUPAC name of (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 91735260) is (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.
What is the SMILES notation for (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The canonical SMILES for (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C\2.
What is the InChIKey of (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The InChIKey is MYILAUURZUNHGP-UQYHUFHVSA-N. The full InChI is InChI=1S/C20H26O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h5,9,12-14H,4,6-8,10-11H2,1-3H3/b9-5-/t14-/m0/s1.
What are the key properties of (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 346.42 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 91735260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).