(2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol

C27H30N2O5 — CID 172984129

IUPAC(2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
SMILESC=C(C)[C@H]1Cc2c(ccc(/C(=N/N=C(C)C)C34CC3COc3cc(OC)c(OC)cc34)c2O)O1
InChIInChI=1S/C27H30N2O5/c1-14(2)21-9-18-20(34-21)8-7-17(25(18)30)26(29-28-15(3)4)27-12-16(27)13-33-22-11-24(32-6)23(31-5)10-19(22)27/h7-8,10-11,16,21,30H,1,9,12-13H2,2-6H3/b29-26-/t16?,21-,27?/m1/s1
InChIKeyQAIBOOSSSBWSTR-AEIWOCEASA-N
MW462.55 g/mol
LogP4.82
Rot. Bonds6

About (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol

(2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol (PubChem CID 172984129) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name(2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
PubChem CID172984129
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
SMILESC=C(C)[C@H]1Cc2c(ccc(/C(=N/N=C(C)C)C34CC3COc3cc(OC)c(OC)cc34)c2O)O1
InChIInChI=1S/C27H30N2O5/c1-14(2)21-9-18-20(34-21)8-7-17(25(18)30)26(29-28-15(3)4)27-12-16(27)13-33-22-11-24(32-6)23(31-5)10-19(22)27/h7-8,10-11,16,21,30H,1,9,12-13H2,2-6H3/b29-26-/t16?,21-,27?/m1/s1
InChIKeyQAIBOOSSSBWSTR-AEIWOCEASA-N
XLogP4.82
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-[(R)-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-hydroxymethyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
CID 141449750
13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
CID 89187185
5-[7,8-dimethoxy-9b-sulfanyl-3a-(sulfanylmethyl)-4H-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
CID 137084443
(1R,6S,13R)-10,13-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 51537288
(2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
CID 137123633
5,6-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran
CID 86231271
acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)
CID 139066538
1-[(2S)-4-hydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one
CID 162955606
[5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate
CID 571060
(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine
CID 172937871
CID 57401744
CID 57401744
(1R,6R,13S)-13,16-dihydroxy-6-(3-hydroxyprop-1-en-2-yl)-17-methoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 95790362

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
The IUPAC name of (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol (CID 172984129) is (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol.
What is the SMILES notation for (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
The canonical SMILES for (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol is C=C(C)[C@H]1Cc2c(ccc(/C(=N/N=C(C)C)C34CC3COc3cc(OC)c(OC)cc34)c2O)O1.
What is the InChIKey of (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
The InChIKey is QAIBOOSSSBWSTR-AEIWOCEASA-N. The full InChI is InChI=1S/C27H30N2O5/c1-14(2)21-9-18-20(34-21)8-7-17(25(18)30)26(29-28-15(3)4)27-12-16(27)13-33-22-11-24(32-6)23(31-5)10-19(22)27/h7-8,10-11,16,21,30H,1,9,12-13H2,2-6H3/b29-26-/t16?,21-,27?/m1/s1.
What are the key properties of (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
(2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol has a molecular weight of 462.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol is sourced from PubChem (CID 172984129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).