(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one

C20H24O5 — CID 126508940

IUPAC(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(O)c3)OCOC2=CC1=O
InChIInChI=1S/C20H24O5/c1-4-5-15-11-20(19(10-16(15)21)24-12-25-20)13(2)8-14-6-7-18(23-3)17(22)9-14/h4,6-7,9-10,13,15,22H,1,5,8,11-12H2,2-3H3/t13-,15-,20+/m0/s1
InChIKeyZRLWDSDUADRPBH-ZQGRQUNCSA-N
MW344.41 g/mol
LogP3.37
Rot. Bonds6

About (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one

(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126508940) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126508940
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(O)c3)OCOC2=CC1=O
InChIInChI=1S/C20H24O5/c1-4-5-15-11-20(19(10-16(15)21)24-12-25-20)13(2)8-14-6-7-18(23-3)17(22)9-14/h4,6-7,9-10,13,15,22H,1,5,8,11-12H2,2-3H3/t13-,15-,20+/m0/s1
InChIKeyZRLWDSDUADRPBH-ZQGRQUNCSA-N
XLogP3.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126508940) is (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(O)c3)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is ZRLWDSDUADRPBH-ZQGRQUNCSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-5-15-11-20(19(10-16(15)21)24-12-25-20)13(2)8-14-6-7-18(23-3)17(22)9-14/h4,6-7,9-10,13,15,22H,1,5,8,11-12H2,2-3H3/t13-,15-,20+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 344.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126508940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).