(3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol

C23H38O5 — CID 162972410

IUPAC(3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol
SMILESCC/C=C(C)/C=C(\C)[C@@H](O)[C@@H](C)[C@@]12O[C@@H]3C(C)C(O)(O[C@@](CC)(O1)C3C)C2C
InChIInChI=1S/C23H38O5/c1-9-11-13(3)12-14(4)19(24)15(5)23-18(8)22(25)17(7)20(26-23)16(6)21(10-2,27-22)28-23/h11-12,15-20,24-25H,9-10H2,1-8H3/b13-11+,14-12+/t15-,16?,17?,18?,19-,20+,21+,22?,23-/m1/s1
InChIKeyQAPANHSCLYNNHY-LNRFTKQXSA-N
MW394.55 g/mol
LogP4.14
Rot. Bonds6

About (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol

(3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol (PubChem CID 162972410) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol.

Molecular Properties

Compound Name(3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol
PubChem CID162972410
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol
SMILESCC/C=C(C)/C=C(\C)[C@@H](O)[C@@H](C)[C@@]12O[C@@H]3C(C)C(O)(O[C@@](CC)(O1)C3C)C2C
InChIInChI=1S/C23H38O5/c1-9-11-13(3)12-14(4)19(24)15(5)23-18(8)22(25)17(7)20(26-23)16(6)21(10-2,27-22)28-23/h11-12,15-20,24-25H,9-10H2,1-8H3/b13-11+,14-12+/t15-,16?,17?,18?,19-,20+,21+,22?,23-/m1/s1
InChIKeyQAPANHSCLYNNHY-LNRFTKQXSA-N
XLogP4.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol?
The IUPAC name of (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol (CID 162972410) is (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol.
What is the SMILES notation for (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol?
The canonical SMILES for (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol is CC/C=C(C)/C=C(\C)[C@@H](O)[C@@H](C)[C@@]12O[C@@H]3C(C)C(O)(O[C@@](CC)(O1)C3C)C2C.
What is the InChIKey of (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol?
The InChIKey is QAPANHSCLYNNHY-LNRFTKQXSA-N. The full InChI is InChI=1S/C23H38O5/c1-9-11-13(3)12-14(4)19(24)15(5)23-18(8)22(25)17(7)20(26-23)16(6)21(10-2,27-22)28-23/h11-12,15-20,24-25H,9-10H2,1-8H3/b13-11+,14-12+/t15-,16?,17?,18?,19-,20+,21+,22?,23-/m1/s1.
What are the key properties of (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol?
(3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol has a molecular weight of 394.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R)-3-ethyl-5-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylnona-4,6-dien-2-yl]-8,9,10-trimethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-1-ol is sourced from PubChem (CID 162972410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).