(1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide

C28H30N2O7 — CID 163447478

IUPAC(1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide
SMILESC=COc1cc(OC)c2c(c1)OC1(c3ccc(OC)cc3)[C@H](C3C=CC=CC3)[C@@H](C(=O)NN)[C@@H](O)[C@@]21O
InChIInChI=1S/C28H30N2O7/c1-4-36-19-14-20(35-3)24-21(15-19)37-28(17-10-12-18(34-2)13-11-17)23(16-8-6-5-7-9-16)22(26(32)30-29)25(31)27(24,28)33/h4-8,10-16,22-23,25,31,33H,1,9,29H2,2-3H3,(H,30,32)/t16?,22-,23-,25-,27+,28?/m1/s1
InChIKeyBDSVOIZAKPHLJC-ABBXZMIKSA-N
MW506.56 g/mol
LogP2.43
Rot. Bonds7

About (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide

(1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide (PubChem CID 163447478) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name(1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide
PubChem CID163447478
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name(1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide
SMILESC=COc1cc(OC)c2c(c1)OC1(c3ccc(OC)cc3)[C@H](C3C=CC=CC3)[C@@H](C(=O)NN)[C@@H](O)[C@@]21O
InChIInChI=1S/C28H30N2O7/c1-4-36-19-14-20(35-3)24-21(15-19)37-28(17-10-12-18(34-2)13-11-17)23(16-8-6-5-7-9-16)22(26(32)30-29)25(31)27(24,28)33/h4-8,10-16,22-23,25,31,33H,1,9,29H2,2-3H3,(H,30,32)/t16?,22-,23-,25-,27+,28?/m1/s1
InChIKeyBDSVOIZAKPHLJC-ABBXZMIKSA-N
XLogP2.43
TPSA132.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
The IUPAC name of (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide (CID 163447478) is (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide.
What is the SMILES notation for (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
The canonical SMILES for (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide is C=COc1cc(OC)c2c(c1)OC1(c3ccc(OC)cc3)[C@H](C3C=CC=CC3)[C@@H](C(=O)NN)[C@@H](O)[C@@]21O.
What is the InChIKey of (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
The InChIKey is BDSVOIZAKPHLJC-ABBXZMIKSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-4-36-19-14-20(35-3)24-21(15-19)37-28(17-10-12-18(34-2)13-11-17)23(16-8-6-5-7-9-16)22(26(32)30-29)25(31)27(24,28)33/h4-8,10-16,22-23,25,31,33H,1,9,29H2,2-3H3,(H,30,32)/t16?,22-,23-,25-,27+,28?/m1/s1.
What are the key properties of (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide?
(1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide has a molecular weight of 506.56 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,8bS)-3-cyclohexa-2,4-dien-1-yl-6-ethenoxy-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbohydrazide is sourced from PubChem (CID 163447478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).