(1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione

C21H28O6 — CID 164628245

IUPAC(1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione
SMILESCOC1=C(C(C)C)C(=O)[C@]23O[C@@]2(C1=O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C21H28O6/c1-10(2)14-15(26-6)17(25)21-19(5)8-7-12(22)18(3,4)11(19)9-13(23)20(21,27-21)16(14)24/h10-12,22H,7-9H2,1-6H3/t11-,12-,19-,20-,21-/m0/s1
InChIKeyATVBDXTZABMEPI-XEHFDHBKSA-N
MW376.45 g/mol
LogP1.98
Rot. Bonds2

About (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione

(1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione (PubChem CID 164628245) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione.

Molecular Properties

Compound Name(1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione
PubChem CID164628245
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione
SMILESCOC1=C(C(C)C)C(=O)[C@]23O[C@@]2(C1=O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C21H28O6/c1-10(2)14-15(26-6)17(25)21-19(5)8-7-12(22)18(3,4)11(19)9-13(23)20(21,27-21)16(14)24/h10-12,22H,7-9H2,1-6H3/t11-,12-,19-,20-,21-/m0/s1
InChIKeyATVBDXTZABMEPI-XEHFDHBKSA-N
XLogP1.98
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione?
The IUPAC name of (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione (CID 164628245) is (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione.
What is the SMILES notation for (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione?
The canonical SMILES for (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione is COC1=C(C(C)C)C(=O)[C@]23O[C@@]2(C1=O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O.
What is the InChIKey of (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione?
The InChIKey is ATVBDXTZABMEPI-XEHFDHBKSA-N. The full InChI is InChI=1S/C21H28O6/c1-10(2)14-15(26-6)17(25)21-19(5)8-7-12(22)18(3,4)11(19)9-13(23)20(21,27-21)16(14)24/h10-12,22H,7-9H2,1-6H3/t11-,12-,19-,20-,21-/m0/s1.
What are the key properties of (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione?
(1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione has a molecular weight of 376.45 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,10S)-5-hydroxy-13-methoxy-2,6,6-trimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-12-ene-9,11,14-trione is sourced from PubChem (CID 164628245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).