(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one

C15H20O5 — CID 42636879

IUPAC(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one
SMILESC[C@@]12CC[C@]3(OCOC[C@@H]3/C=C\[C@@H]3CC(=O)O[C@@H]3C1)O2
InChIInChI=1S/C15H20O5/c1-14-4-5-15(20-14)11(8-17-9-18-15)3-2-10-6-13(16)19-12(10)7-14/h2-3,10-12H,4-9H2,1H3/b3-2-/t10-,11+,12-,14-,15+/m1/s1
InChIKeyVBAHCUZGIMBHJE-AHEVGQRTSA-N
MW280.32 g/mol
LogP1.76
Rot. Bonds

About (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one

(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one (PubChem CID 42636879) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one.

Molecular Properties

Compound Name(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one
PubChem CID42636879
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one
SMILESC[C@@]12CC[C@]3(OCOC[C@@H]3/C=C\[C@@H]3CC(=O)O[C@@H]3C1)O2
InChIInChI=1S/C15H20O5/c1-14-4-5-15(20-14)11(8-17-9-18-15)3-2-10-6-13(16)19-12(10)7-14/h2-3,10-12H,4-9H2,1H3/b3-2-/t10-,11+,12-,14-,15+/m1/s1
InChIKeyVBAHCUZGIMBHJE-AHEVGQRTSA-N
XLogP1.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one with MolForge

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Related Compounds

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CID 139202326
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CID 139202328
(4aR,6aS,6bR,9aR,10aR,10bS)-4a,8,8-trimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo[4',5':4,5]furo[3,2-c] isochromen-5(6aH)-one
CID 139202329
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ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate
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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one?
The IUPAC name of (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one (CID 42636879) is (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one.
What is the SMILES notation for (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one?
The canonical SMILES for (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one is C[C@@]12CC[C@]3(OCOC[C@@H]3/C=C\[C@@H]3CC(=O)O[C@@H]3C1)O2.
What is the InChIKey of (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one?
The InChIKey is VBAHCUZGIMBHJE-AHEVGQRTSA-N. The full InChI is InChI=1S/C15H20O5/c1-14-4-5-15(20-14)11(8-17-9-18-15)3-2-10-6-13(16)19-12(10)7-14/h2-3,10-12H,4-9H2,1H3/b3-2-/t10-,11+,12-,14-,15+/m1/s1.
What are the key properties of (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one?
(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one has a molecular weight of 280.32 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one is sourced from PubChem (CID 42636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).