(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

C24H22O8 — CID 162933474

IUPAC(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
SMILESC=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)[C@H](OC)Oc2cc(OC)c(OC)cc2-4)O1
InChIInChI=1S/C24H22O8/c1-10(2)14-7-12-15(30-14)8-13(25)20-21(26)19-11-6-17(27-3)18(28-4)9-16(11)31-24(29-5)23(19)32-22(12)20/h6,8-9,14,24-25H,1,7H2,2-5H3/t14-,24-/m1/s1
InChIKeyGMVHFTVCPPCMGW-JBEBIEQOSA-N
MW438.43 g/mol
LogP4.10
Rot. Bonds4

About (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

(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 (PubChem CID 162933474) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162933474
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name(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
SMILESC=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)[C@H](OC)Oc2cc(OC)c(OC)cc2-4)O1
InChIInChI=1S/C24H22O8/c1-10(2)14-7-12-15(30-14)8-13(25)20-21(26)19-11-6-17(27-3)18(28-4)9-16(11)31-24(29-5)23(19)32-22(12)20/h6,8-9,14,24-25H,1,7H2,2-5H3/t14-,24-/m1/s1
InChIKeyGMVHFTVCPPCMGW-JBEBIEQOSA-N
XLogP4.10
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
5-hydroxy-10-methoxy-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 11163118
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
(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
5,6-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran
CID 86231271
(2R)-7-(4-hydroxy-3-methoxyphenyl)-4,6-dimethoxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 163187547
5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one
CID 5281849
(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
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
2-[(Z)-1,2-dihydroxyethenyl]-5,10-dimethoxy-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 89344353
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
4-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-carbaldehyde
CID 13164970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)[C@H](OC)Oc2cc(OC)c(OC)cc2-4)O1.
What is the InChIKey of (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?
The InChIKey is GMVHFTVCPPCMGW-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H22O8/c1-10(2)14-7-12-15(30-14)8-13(25)20-21(26)19-11-6-17(27-3)18(28-4)9-16(11)31-24(29-5)23(19)32-22(12)20/h6,8-9,14,24-25H,1,7H2,2-5H3/t14-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162933474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).