(1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

C29H33IO9 — CID 44575654

IUPAC(1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
SMILESCOc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@](C)(CI)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIInChI=1S/C29H33IO9/c1-25(15-30)8-7-22(31)27(3)28(25,33)10-9-26(2)29(27,34)14-17-19(39-26)13-18(38-24(17)32)16-11-20(35-4)23(37-6)21(12-16)36-5/h7-8,11-13,33-34H,9-10,14-15H2,1-6H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeySLFQCCLYCMPORB-XYPQWYOHSA-N
MW652.48 g/mol
LogP3.87
Rot. Bonds5

About (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

(1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione (PubChem CID 44575654) has the molecular formula C29H33IO9 and a molecular weight of 652.48 g/mol. Its IUPAC name is (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
PubChem CID44575654
Molecular FormulaC29H33IO9
Molecular Weight652.48 g/mol
Exact Mass652.12
IUPAC Name(1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
SMILESCOc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@](C)(CI)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIInChI=1S/C29H33IO9/c1-25(15-30)8-7-22(31)27(3)28(25,33)10-9-26(2)29(27,34)14-17-19(39-26)13-18(38-24(17)32)16-11-20(35-4)23(37-6)21(12-16)36-5/h7-8,11-13,33-34H,9-10,14-15H2,1-6H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeySLFQCCLYCMPORB-XYPQWYOHSA-N
XLogP3.87
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
The IUPAC name of (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione (CID 44575654) is (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione.
What is the SMILES notation for (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
The canonical SMILES for (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione is COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@](C)(CI)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC.
What is the InChIKey of (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
The InChIKey is SLFQCCLYCMPORB-XYPQWYOHSA-N. The full InChI is InChI=1S/C29H33IO9/c1-25(15-30)8-7-22(31)27(3)28(25,33)10-9-26(2)29(27,34)14-17-19(39-26)13-18(38-24(17)32)16-11-20(35-4)23(37-6)21(12-16)36-5/h7-8,11-13,33-34H,9-10,14-15H2,1-6H3/t25-,26-,27+,28-,29-/m1/s1.
What are the key properties of (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione?
(1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione has a molecular weight of 652.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,10R)-1,7-dihydroxy-6-(iodomethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione is sourced from PubChem (CID 44575654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).