(1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one

C19H26O5 — CID 167094217

IUPAC(1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
SMILESC=C(C)C1C(C)OC(=O)C1(C)C1(O)C[C@H]2C[C@]23C(=O)OC(C)C13C
InChIInChI=1S/C19H26O5/c1-9(2)13-10(3)23-14(20)16(13,5)19(22)8-12-7-18(12)15(21)24-11(4)17(18,19)6/h10-13,22H,1,7-8H2,2-6H3/t10?,11?,12-,13?,16?,17?,18-,19?/m1/s1
InChIKeyXDOSSUACRRCJEA-CBLPCHBOSA-N
MW334.41 g/mol
LogP2.22
Rot. Bonds2

About (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one

(1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one (PubChem CID 167094217) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one.

Molecular Properties

Compound Name(1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
PubChem CID167094217
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
SMILESC=C(C)C1C(C)OC(=O)C1(C)C1(O)C[C@H]2C[C@]23C(=O)OC(C)C13C
InChIInChI=1S/C19H26O5/c1-9(2)13-10(3)23-14(20)16(13,5)19(22)8-12-7-18(12)15(21)24-11(4)17(18,19)6/h10-13,22H,1,7-8H2,2-6H3/t10?,11?,12-,13?,16?,17?,18-,19?/m1/s1
InChIKeyXDOSSUACRRCJEA-CBLPCHBOSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one with MolForge

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Related Compounds

(1S,3R)-5-[3-(bromomethyl)-4-hydroxy-2-methylpentan-2-yl]-5-methoxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one
CID 167094201
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
2,4,4-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 154599837
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
CID 102445769
3-ethyl-3,4-dimethyloxetan-2-one
CID 87128552
(4aR,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 176717256
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one
CID 174010598
(3R,5S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155929809

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
The IUPAC name of (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one (CID 167094217) is (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one.
What is the SMILES notation for (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
The canonical SMILES for (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one is C=C(C)C1C(C)OC(=O)C1(C)C1(O)C[C@H]2C[C@]23C(=O)OC(C)C13C.
What is the InChIKey of (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
The InChIKey is XDOSSUACRRCJEA-CBLPCHBOSA-N. The full InChI is InChI=1S/C19H26O5/c1-9(2)13-10(3)23-14(20)16(13,5)19(22)8-12-7-18(12)15(21)24-11(4)17(18,19)6/h10-13,22H,1,7-8H2,2-6H3/t10?,11?,12-,13?,16?,17?,18-,19?/m1/s1.
What are the key properties of (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one?
(1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one has a molecular weight of 334.41 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-5-(3,5-dimethyl-2-oxo-4-prop-1-en-2-yloxolan-3-yl)-5-hydroxy-6,7-dimethyl-8-oxatricyclo[4.3.0.01,3]nonan-9-one is sourced from PubChem (CID 167094217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).