(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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

C23H20O7 — CID 1269251

IUPAC(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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
SMILESC=C(CO)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1
InChIInChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3/t16-/m0/s1
InChIKeyZHDJHNSKUYZDCF-INIZCTEOSA-N
MW408.41 g/mol
LogP3.22
Rot. Bonds4

About (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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

(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 (PubChem CID 1269251) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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.

Molecular Properties

Compound Name(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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
PubChem CID1269251
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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
SMILESC=C(CO)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1
InChIInChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3/t16-/m0/s1
InChIKeyZHDJHNSKUYZDCF-INIZCTEOSA-N
XLogP3.22
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 with MolForge

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Related Compounds

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)-16,17-dimethoxy-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-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 162930174
(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
(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
5-hydroxy-10-methoxy-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 11163118
(6R,21R)-10-hydroxy-16,17,21-trimethoxy-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 162933474
17,18-dimethoxy-7,7-dimethyl-2,8,22-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
CID 89257140
2-[(1S,6S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enyl acetate
CID 42554652
2-[(Z)-1,2-dihydroxyethenyl]-5,10-dimethoxy-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 89344353
5-(3,4-dimethoxyphenyl)-4-methyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
CID 122685022
2-phenyl-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one
CID 102355326
6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
CID 163059146

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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?
The IUPAC name of (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 1269251) is (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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.
What is the SMILES notation for (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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?
The canonical SMILES for (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 is C=C(CO)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1.
What is the InChIKey of (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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?
The InChIKey is ZHDJHNSKUYZDCF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3/t16-/m0/s1.
What are the key properties of (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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?
(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 has a molecular weight of 408.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 is sourced from PubChem (CID 1269251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).