(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one

C13H16O5 — CID 25240565

IUPAC(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
SMILES[2H][C@@H]1C(=C)[C@]2(O)C(OC)=C(OC)C(=O)[C@@]23OCC[C@@H]13
InChIInChI=1S/C13H16O5/c1-7-6-8-4-5-18-13(8)10(14)9(16-2)11(17-3)12(7,13)15/h8,15H,1,4-6H2,2-3H3/t8-,12-,13+/m0/s1/i6D/t6-,8+,12+,13-/m1
InChIKeyUXJRNFWQECVPIG-CPPPUUKCSA-N
MW253.27 g/mol
LogP0.54
Rot. Bonds2

About (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one

(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one (PubChem CID 25240565) has the molecular formula C13H16O5 and a molecular weight of 253.27 g/mol. Its IUPAC name is (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one.

Molecular Properties

Compound Name(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
PubChem CID25240565
Molecular FormulaC13H16O5
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
SMILES[2H][C@@H]1C(=C)[C@]2(O)C(OC)=C(OC)C(=O)[C@@]23OCC[C@@H]13
InChIInChI=1S/C13H16O5/c1-7-6-8-4-5-18-13(8)10(14)9(16-2)11(17-3)12(7,13)15/h8,15H,1,4-6H2,2-3H3/t8-,12-,13+/m0/s1/i6D/t6-,8+,12+,13-/m1
InChIKeyUXJRNFWQECVPIG-CPPPUUKCSA-N
XLogP0.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6S,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 25240564
(1R,5S,6R,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 10538809
(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one
CID 10777069
(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one
CID 10780128
4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one
CID 102153604
(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 129404189
(3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one
CID 10757129
(1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol
CID 10561087
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 12551289
(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one
CID 102510368
2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
CID 121387263
(1R,5R,7S)-9,9-dimethyl-2,10-dioxatricyclo[5.2.1.01,5]decan-8-one
CID 10442331

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one?
The IUPAC name of (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one (CID 25240565) is (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one.
What is the SMILES notation for (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one?
The canonical SMILES for (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one is [2H][C@@H]1C(=C)[C@]2(O)C(OC)=C(OC)C(=O)[C@@]23OCC[C@@H]13.
What is the InChIKey of (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one?
The InChIKey is UXJRNFWQECVPIG-CPPPUUKCSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-6-8-4-5-18-13(8)10(14)9(16-2)11(17-3)12(7,13)15/h8,15H,1,4-6H2,2-3H3/t8-,12-,13+/m0/s1/i6D/t6-,8+,12+,13-/m1.
What are the key properties of (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one?
(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one has a molecular weight of 253.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one is sourced from PubChem (CID 25240565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).