(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione

C33H52O11 — CID 130457936

IUPAC(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione
SMILESCC[C@H](/C=C(/C)C1CC(=O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](OCOC)[C@H](OCOC)C(=O)O1)COCOCCOC
InChIInChI=1S/C33H52O11/c1-8-24(19-41-22-40-13-12-37-5)14-23(2)28-17-27(34)18-30(35)33(3,4)26-11-9-10-25(15-26)16-29(42-20-38-6)31(32(36)44-28)43-21-39-7/h9-11,14-15,24,28-31,35H,8,12-13,16-22H2,1-7H3/b23-14-/t24-,28?,29-,30+,31+/m1/s1
InChIKeyMZKFEZSMVZLNAW-ZJZYTBCRSA-N
MW624.77 g/mol
LogP3.73
Rot. Bonds16

About (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione

(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione (PubChem CID 130457936) has the molecular formula C33H52O11 and a molecular weight of 624.77 g/mol. Its IUPAC name is (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione.

Molecular Properties

Compound Name(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione
PubChem CID130457936
Molecular FormulaC33H52O11
Molecular Weight624.77 g/mol
Exact Mass624.35
IUPAC Name(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione
SMILESCC[C@H](/C=C(/C)C1CC(=O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](OCOC)[C@H](OCOC)C(=O)O1)COCOCCOC
InChIInChI=1S/C33H52O11/c1-8-24(19-41-22-40-13-12-37-5)14-23(2)28-17-27(34)18-30(35)33(3,4)26-11-9-10-25(15-26)16-29(42-20-38-6)31(32(36)44-28)43-21-39-7/h9-11,14-15,24,28-31,35H,8,12-13,16-22H2,1-7H3/b23-14-/t24-,28?,29-,30+,31+/m1/s1
InChIKeyMZKFEZSMVZLNAW-ZJZYTBCRSA-N
XLogP3.73
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione?
The IUPAC name of (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione (CID 130457936) is (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione.
What is the SMILES notation for (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione?
The canonical SMILES for (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione is CC[C@H](/C=C(/C)C1CC(=O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](OCOC)[C@H](OCOC)C(=O)O1)COCOCCOC.
What is the InChIKey of (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione?
The InChIKey is MZKFEZSMVZLNAW-ZJZYTBCRSA-N. The full InChI is InChI=1S/C33H52O11/c1-8-24(19-41-22-40-13-12-37-5)14-23(2)28-17-27(34)18-30(35)33(3,4)26-11-9-10-25(15-26)16-29(42-20-38-6)31(32(36)44-28)43-21-39-7/h9-11,14-15,24,28-31,35H,8,12-13,16-22H2,1-7H3/b23-14-/t24-,28?,29-,30+,31+/m1/s1.
What are the key properties of (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione?
(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione has a molecular weight of 624.77 g/mol, XLogP of 3.73, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione is sourced from PubChem (CID 130457936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).