(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one

C23H28O5 — CID 71496976

IUPAC(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
SMILESCOc1cc2c(c(OC)c1)C(=O)O[C@H](C)C[C@H](OCc1ccccc1)CCC2
InChIInChI=1S/C23H28O5/c1-16-12-19(27-15-17-8-5-4-6-9-17)11-7-10-18-13-20(25-2)14-21(26-3)22(18)23(24)28-16/h4-6,8-9,13-14,16,19H,7,10-12,15H2,1-3H3/t16-,19-/m1/s1
InChIKeyIENNFHKXUXEQNZ-VQIMIIECSA-N
MW384.47 g/mol
LogP4.56
Rot. Bonds5

About (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one

(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one (PubChem CID 71496976) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one.

Molecular Properties

Compound Name(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
PubChem CID71496976
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
SMILESCOc1cc2c(c(OC)c1)C(=O)O[C@H](C)C[C@H](OCc1ccccc1)CCC2
InChIInChI=1S/C23H28O5/c1-16-12-19(27-15-17-8-5-4-6-9-17)11-7-10-18-13-20(25-2)14-21(26-3)22(18)23(24)28-16/h4-6,8-9,13-14,16,19H,7,10-12,15H2,1-3H3/t16-,19-/m1/s1
InChIKeyIENNFHKXUXEQNZ-VQIMIIECSA-N
XLogP4.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one with MolForge

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Related Compounds

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(4S)-4-phenylmethoxycycloheptan-1-one
CID 124560825
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 134918957
(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 91735260
(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 162912010
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
(4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 14562696
(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one
CID 11097870
(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
(2S,4S)-2-methyl-4-phenylmethoxyoxolane
CID 25180326
(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
(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 44566246

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one?
The IUPAC name of (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one (CID 71496976) is (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one.
What is the SMILES notation for (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one?
The canonical SMILES for (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one is COc1cc2c(c(OC)c1)C(=O)O[C@H](C)C[C@H](OCc1ccccc1)CCC2.
What is the InChIKey of (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one?
The InChIKey is IENNFHKXUXEQNZ-VQIMIIECSA-N. The full InChI is InChI=1S/C23H28O5/c1-16-12-19(27-15-17-8-5-4-6-9-17)11-7-10-18-13-20(25-2)14-21(26-3)22(18)23(24)28-16/h4-6,8-9,13-14,16,19H,7,10-12,15H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one?
(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one has a molecular weight of 384.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one is sourced from PubChem (CID 71496976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).