(1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one

C23H30O6 — CID 162963831

IUPAC(1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one
SMILESC=C[C@@H](C)C1=C[C@]2(OC)C(=O)[C@H]([C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C)[C@@H]1O
InChIInChI=1S/C23H30O6/c1-8-12(2)15-11-23(29-7)13(3)18(19(20(15)24)22(23)25)14-9-16(26-4)21(28-6)17(10-14)27-5/h8-13,18-20,24H,1H2,2-7H3/t12-,13+,18+,19-,20-,23-/m1/s1
InChIKeyYDRWYOIIJZEAQQ-YSPRHIIJSA-N
MW402.49 g/mol
LogP3.14
Rot. Bonds7

About (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one

(1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one (PubChem CID 162963831) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one
PubChem CID162963831
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one
SMILESC=C[C@@H](C)C1=C[C@]2(OC)C(=O)[C@H]([C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C)[C@@H]1O
InChIInChI=1S/C23H30O6/c1-8-12(2)15-11-23(29-7)13(3)18(19(20(15)24)22(23)25)14-9-16(26-4)21(28-6)17(10-14)27-5/h8-13,18-20,24H,1H2,2-7H3/t12-,13+,18+,19-,20-,23-/m1/s1
InChIKeyYDRWYOIIJZEAQQ-YSPRHIIJSA-N
XLogP3.14
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one with MolForge

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Related Compounds

(1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 3083438
(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
CID 131675465
(1R,5R,6R,7S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
CID 124893979
8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-2-one
CID 162950013
(1S,2S,5S,6S,7R,8S)-1,5-dimethoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-diol
CID 45487137
(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
CID 16658624
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;1-chloroprop-2-en-1-amine
CID 67875291
[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 162946769
(1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162910640
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162983447

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one?
The IUPAC name of (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one (CID 162963831) is (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one.
What is the SMILES notation for (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one?
The canonical SMILES for (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one is C=C[C@@H](C)C1=C[C@]2(OC)C(=O)[C@H]([C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C)[C@@H]1O.
What is the InChIKey of (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one?
The InChIKey is YDRWYOIIJZEAQQ-YSPRHIIJSA-N. The full InChI is InChI=1S/C23H30O6/c1-8-12(2)15-11-23(29-7)13(3)18(19(20(15)24)22(23)25)14-9-16(26-4)21(28-6)17(10-14)27-5/h8-13,18-20,24H,1H2,2-7H3/t12-,13+,18+,19-,20-,23-/m1/s1.
What are the key properties of (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one?
(1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one has a molecular weight of 402.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one is sourced from PubChem (CID 162963831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).