(1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

C30H30O6 — CID 71718866

IUPAC(1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESCC(C)=CCC12OC[C@@H]3[C@@H](COCCc4ccccc4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O
InChIInChI=1S/C30H30O6/c1-18(2)11-13-29-28(33)20-15-22-27(32)26-24(31)9-6-10-25(26)36-30(22,29)23(17-35-29)21(20)16-34-14-12-19-7-4-3-5-8-19/h3-11,15,20-21,23,31H,12-14,16-17H2,1-2H3/t20-,21+,23-,29?,30-/m1/s1
InChIKeyXTQBIQOZQZIJJW-HQCJEUBQSA-N
MW486.56 g/mol
LogP4.46
Rot. Bonds7

About (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

(1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (PubChem CID 71718866) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.

Molecular Properties

Compound Name(1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
PubChem CID71718866
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Name(1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESCC(C)=CCC12OC[C@@H]3[C@@H](COCCc4ccccc4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O
InChIInChI=1S/C30H30O6/c1-18(2)11-13-29-28(33)20-15-22-27(32)26-24(31)9-6-10-25(26)36-30(22,29)23(17-35-29)21(20)16-34-14-12-19-7-4-3-5-8-19/h3-11,15,20-21,23,31H,12-14,16-17H2,1-2H3/t20-,21+,23-,29?,30-/m1/s1
InChIKeyXTQBIQOZQZIJJW-HQCJEUBQSA-N
XLogP4.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The IUPAC name of (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (CID 71718866) is (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.
What is the SMILES notation for (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The canonical SMILES for (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is CC(C)=CCC12OC[C@@H]3[C@@H](COCCc4ccccc4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O.
What is the InChIKey of (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The InChIKey is XTQBIQOZQZIJJW-HQCJEUBQSA-N. The full InChI is InChI=1S/C30H30O6/c1-18(2)11-13-29-28(33)20-15-22-27(32)26-24(31)9-6-10-25(26)36-30(22,29)23(17-35-29)21(20)16-34-14-12-19-7-4-3-5-8-19/h3-11,15,20-21,23,31H,12-14,16-17H2,1-2H3/t20-,21+,23-,29?,30-/m1/s1.
What are the key properties of (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
(1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione has a molecular weight of 486.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,18R)-8-hydroxy-15-(3-methylbut-2-enyl)-18-(2-phenylethoxymethyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is sourced from PubChem (CID 71718866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).