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

C24H25NO6S2 — CID 137084443

IUPAC5-[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
SMILESC=C(C)C1Cc2c(ccc(C3=NOC4(CS)COc5cc(OC)c(OC)cc5C34S)c2O)O1
InChIInChI=1S/C24H25NO6S2/c1-12(2)17-7-14-16(30-17)6-5-13(21(14)26)22-24(33)15-8-19(27-3)20(28-4)9-18(15)29-10-23(24,11-32)31-25-22/h5-6,8-9,17,26,32-33H,1,7,10-11H2,2-4H3
InChIKeyNBJVVPNIINLKON-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.91
Rot. Bonds5

About 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

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 (PubChem CID 137084443) has the molecular formula C24H25NO6S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID137084443
Molecular FormulaC24H25NO6S2
Molecular Weight487.60 g/mol
Exact Mass487.11
IUPAC Name5-[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
SMILESC=C(C)C1Cc2c(ccc(C3=NOC4(CS)COc5cc(OC)c(OC)cc5C34S)c2O)O1
InChIInChI=1S/C24H25NO6S2/c1-12(2)17-7-14-16(30-17)6-5-13(21(14)26)22-24(33)15-8-19(27-3)20(28-4)9-18(15)29-10-23(24,11-32)31-25-22/h5-6,8-9,17,26,32-33H,1,7,10-11H2,2-4H3
InChIKeyNBJVVPNIINLKON-UHFFFAOYSA-N
XLogP3.91
TPSA78.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
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
(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol
CID 177400461
5,6-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran
CID 86231271
(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
(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
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
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
16,17-dimethoxy-21-methylidene-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
CID 163043790
(6R)-10-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
CID 5490819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1Cc2c(ccc(C3=NOC4(CS)COc5cc(OC)c(OC)cc5C34S)c2O)O1.
What is the InChIKey of 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?
The InChIKey is NBJVVPNIINLKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S2/c1-12(2)17-7-14-16(30-17)6-5-13(21(14)26)22-24(33)15-8-19(27-3)20(28-4)9-18(15)29-10-23(24,11-32)31-25-22/h5-6,8-9,17,26,32-33H,1,7,10-11H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 487.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137084443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).