6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol

C26H28O5 — CID 85410586

IUPAC6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol
SMILESCOc1ccc2c(c1CC=C(C)C)OC1c3cc4c(cc3OCC21O)OC(C)(C)C=C4
InChIInChI=1S/C26H28O5/c1-15(2)6-7-17-20(28-5)9-8-19-23(17)30-24-18-12-16-10-11-25(3,4)31-21(16)13-22(18)29-14-26(19,24)27/h6,8-13,24,27H,7,14H2,1-5H3
InChIKeyKSXMILLEKYOTIP-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.10
Rot. Bonds3

About 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol

6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol (PubChem CID 85410586) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol.

Molecular Properties

Compound Name6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol
PubChem CID85410586
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol
SMILESCOc1ccc2c(c1CC=C(C)C)OC1c3cc4c(cc3OCC21O)OC(C)(C)C=C4
InChIInChI=1S/C26H28O5/c1-15(2)6-7-17-20(28-5)9-8-19-23(17)30-24-18-12-16-10-11-25(3,4)31-21(16)13-22(18)29-14-26(19,24)27/h6,8-13,24,27H,7,14H2,1-5H3
InChIKeyKSXMILLEKYOTIP-UHFFFAOYSA-N
XLogP5.10
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol with MolForge

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Related Compounds

(2S,10S)-6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol
CID 11133568
(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
CID 162854440
(6aS,11aS)-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
CID 10341413
(6aS,11aR)-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
CID 163001877
(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
CID 162999851
7,7,19,19-tetramethyl-23-(3-methylbut-2-enyl)-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,5,9,15,17,21,23-octaen-22-ol
CID 56665483
6,6-dimethyl-18-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol
CID 163067000
(1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol
CID 162829878
(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714
(8S)-8-(2,4-dimethoxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 10322205
(7R)-5-hydroxy-7-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162938998

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol?
The IUPAC name of 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol (CID 85410586) is 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol.
What is the SMILES notation for 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol?
The canonical SMILES for 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol is COc1ccc2c(c1CC=C(C)C)OC1c3cc4c(cc3OCC21O)OC(C)(C)C=C4.
What is the InChIKey of 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol?
The InChIKey is KSXMILLEKYOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-15(2)6-7-17-20(28-5)9-8-19-23(17)30-24-18-12-16-10-11-25(3,4)31-21(16)13-22(18)29-14-26(19,24)27/h6,8-13,24,27H,7,14H2,1-5H3.
What are the key properties of 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol?
6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol has a molecular weight of 420.51 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol is sourced from PubChem (CID 85410586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).