(8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol

C24H29IO7 — CID 10030597

IUPAC(8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol
SMILESC=C1[C@@H](CI)Cc2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@@H]1O
InChIInChI=1S/C24H29IO7/c1-12-14(11-25)8-13-9-16(27-2)21(29-4)23(31-6)18(13)19-15(20(12)26)10-17(28-3)22(30-5)24(19)32-7/h9-10,14,20,26H,1,8,11H2,2-7H3/t14-,20-/m1/s1
InChIKeyYVVWZCCQZGECSW-JLTOFOAXSA-N
MW556.39 g/mol
LogP4.60
Rot. Bonds7

About (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol

(8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol (PubChem CID 10030597) has the molecular formula C24H29IO7 and a molecular weight of 556.39 g/mol. Its IUPAC name is (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol.

Molecular Properties

Compound Name(8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol
PubChem CID10030597
Molecular FormulaC24H29IO7
Molecular Weight556.39 g/mol
Exact Mass556.10
IUPAC Name(8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol
SMILESC=C1[C@@H](CI)Cc2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@@H]1O
InChIInChI=1S/C24H29IO7/c1-12-14(11-25)8-13-9-16(27-2)21(29-4)23(31-6)18(13)19-15(20(12)26)10-17(28-3)22(30-5)24(19)32-7/h9-10,14,20,26H,1,8,11H2,2-7H3/t14-,20-/m1/s1
InChIKeyYVVWZCCQZGECSW-JLTOFOAXSA-N
XLogP4.60
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol with MolForge

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Related Compounds

7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
CID 12040052
(9R)-3,4,5,14,15,16-hexamethoxy-9-methyl-10-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 100958787
(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 10455507
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 38988908
[(9S,10R)-9-(hydroxymethyl)-3,4,5,19-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-10-yl]methanol
CID 10972085
(10R)-3,4,5,14,15,16-hexamethoxy-10-methyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-one
CID 102106602
(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol
CID 162928828
1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
CID 86074646
[(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] butanoate
CID 46856029
(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
CID 102004694

Frequently Asked Questions

What is the IUPAC name of (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol?
The IUPAC name of (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol (CID 10030597) is (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol.
What is the SMILES notation for (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol?
The canonical SMILES for (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol is C=C1[C@@H](CI)Cc2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@@H]1O.
What is the InChIKey of (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol?
The InChIKey is YVVWZCCQZGECSW-JLTOFOAXSA-N. The full InChI is InChI=1S/C24H29IO7/c1-12-14(11-25)8-13-9-16(27-2)21(29-4)23(31-6)18(13)19-15(20(12)26)10-17(28-3)22(30-5)24(19)32-7/h9-10,14,20,26H,1,8,11H2,2-7H3/t14-,20-/m1/s1.
What are the key properties of (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol?
(8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol has a molecular weight of 556.39 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10S)-10-(iodomethyl)-3,4,5,14,15,16-hexamethoxy-9-methylidenetricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-ol is sourced from PubChem (CID 10030597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).