(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

C23H32O7 — CID 45487137

IUPAC(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
SMILESC=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@](OC)([C@H]1O)[C@H]2O
InChIInChI=1S/C23H32O7/c1-8-9-14-12-22(29-6)13(2)18(23(30-7,20(14)24)21(22)25)15-10-16(26-3)19(28-5)17(11-15)27-4/h8,10-13,18,20-21,24-25H,1,9H2,2-7H3/t13-,18+,20-,21-,22+,23-/m0/s1
InChIKeyOHVTXDBRSOSKKO-BHIPVSGSSA-N
MW420.50 g/mol
LogP2.45
Rot. Bonds8

About (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

(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 (PubChem CID 45487137) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45487137
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name(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
SMILESC=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@](OC)([C@H]1O)[C@H]2O
InChIInChI=1S/C23H32O7/c1-8-9-14-12-22(29-6)13(2)18(23(30-7,20(14)24)21(22)25)15-10-16(26-3)19(28-5)17(11-15)27-4/h8,10-13,18,20-21,24-25H,1,9H2,2-7H3/t13-,18+,20-,21-,22+,23-/m0/s1
InChIKeyOHVTXDBRSOSKKO-BHIPVSGSSA-N
XLogP2.45
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@](OC)([C@H]1O)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is OHVTXDBRSOSKKO-BHIPVSGSSA-N. The full InChI is InChI=1S/C23H32O7/c1-8-9-14-12-22(29-6)13(2)18(23(30-7,20(14)24)21(22)25)15-10-16(26-3)19(28-5)17(11-15)27-4/h8,10-13,18,20-21,24-25H,1,9H2,2-7H3/t13-,18+,20-,21-,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.50 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45487137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).