(1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one

C26H46O7 — CID 71661983

IUPAC(1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one
SMILESCOCO[C@@H]1C[C@@H](C)CC[C@@H]2OC(C)(C)O[C@H]2CC/C=C/C[C@@H](C)C[C@@H](CO)OC(=O)[C@@H]1C
InChIInChI=1S/C26H46O7/c1-18-10-8-7-9-11-22-23(33-26(4,5)32-22)13-12-19(2)15-24(30-17-29-6)20(3)25(28)31-21(14-18)16-27/h7-8,18-24,27H,9-17H2,1-6H3/b8-7+/t18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyBNNYGEILRWVDBJ-UTYRPBAJSA-N
MW470.65 g/mol
LogP4.61
Rot. Bonds4

About (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one

(1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one (PubChem CID 71661983) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one.

Molecular Properties

Compound Name(1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one
PubChem CID71661983
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name(1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one
SMILESCOCO[C@@H]1C[C@@H](C)CC[C@@H]2OC(C)(C)O[C@H]2CC/C=C/C[C@@H](C)C[C@@H](CO)OC(=O)[C@@H]1C
InChIInChI=1S/C26H46O7/c1-18-10-8-7-9-11-22-23(33-26(4,5)32-22)13-12-19(2)15-24(30-17-29-6)20(3)25(28)31-21(14-18)16-27/h7-8,18-24,27H,9-17H2,1-6H3/b8-7+/t18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyBNNYGEILRWVDBJ-UTYRPBAJSA-N
XLogP4.61
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one?
The IUPAC name of (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one (CID 71661983) is (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one.
What is the SMILES notation for (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one?
The canonical SMILES for (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one is COCO[C@@H]1C[C@@H](C)CC[C@@H]2OC(C)(C)O[C@H]2CC/C=C/C[C@@H](C)C[C@@H](CO)OC(=O)[C@@H]1C.
What is the InChIKey of (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one?
The InChIKey is BNNYGEILRWVDBJ-UTYRPBAJSA-N. The full InChI is InChI=1S/C26H46O7/c1-18-10-8-7-9-11-22-23(33-26(4,5)32-22)13-12-19(2)15-24(30-17-29-6)20(3)25(28)31-21(14-18)16-27/h7-8,18-24,27H,9-17H2,1-6H3/b8-7+/t18-,19+,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one?
(1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one has a molecular weight of 470.65 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7R,10S,12R,14E,18S)-10-(hydroxymethyl)-6-(methoxymethoxy)-4,7,12,20,20-pentamethyl-9,19,21-trioxabicyclo[16.3.0]henicos-14-en-8-one is sourced from PubChem (CID 71661983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).