(1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol

C14H20O4 — CID 101108557

IUPAC(1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol
SMILESC[C@H]1C=C2C[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@]23C1
InChIInChI=1S/C14H20O4/c1-7-4-8-5-9(15)10-14(8,6-7)11-12(16-10)18-13(2,3)17-11/h4,7,9-12,15H,5-6H2,1-3H3/t7-,9+,10+,11-,12+,14-/m0/s1
InChIKeyVOMABYIPRRBLQV-SMNIBXOJSA-N
MW252.31 g/mol
LogP1.58
Rot. Bonds

About (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol

(1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol (PubChem CID 101108557) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol
PubChem CID101108557
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol
SMILESC[C@H]1C=C2C[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@]23C1
InChIInChI=1S/C14H20O4/c1-7-4-8-5-9(15)10-14(8,6-7)11-12(16-10)18-13(2,3)17-11/h4,7,9-12,15H,5-6H2,1-3H3/t7-,9+,10+,11-,12+,14-/m0/s1
InChIKeyVOMABYIPRRBLQV-SMNIBXOJSA-N
XLogP1.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol with MolForge

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Related Compounds

2-[(3'aR,5R,5'R,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]propan-2-ol
CID 56935437
(3aR,4aR,5R,8aR,8bR)-8a-methoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062532
2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 130142145
2,2-dimethyl-5-phenylmethoxy-4a,5,6,7,8,8b-hexahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-7,8a-diol
CID 123148707
(1S)-1-[(1'S,2'R,3aR,5S,5'S,6R,6aR)-2'-hydroxy-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,7'-bicyclo[3.2.0]heptane]-5-yl]ethane-1,2-diol
CID 71531300
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
(3aR,4aR,5R,8aR,8bR)-2,2-dimethyl-8a-phenylmethoxy-4a,5,6,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 102281391
(3aR,4aR,5R,8aR,8bR)-8a-ethoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062731
(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(2S,3R,4S,5R)-5-ethyl-4-methyloxolane-2,3,4-triol
CID 161098410
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11702272
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol?
The IUPAC name of (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol (CID 101108557) is (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol.
What is the SMILES notation for (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol?
The canonical SMILES for (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol is C[C@H]1C=C2C[C@@H](O)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@]23C1.
What is the InChIKey of (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol?
The InChIKey is VOMABYIPRRBLQV-SMNIBXOJSA-N. The full InChI is InChI=1S/C14H20O4/c1-7-4-8-5-9(15)10-14(8,6-7)11-12(16-10)18-13(2,3)17-11/h4,7,9-12,15H,5-6H2,1-3H3/t7-,9+,10+,11-,12+,14-/m0/s1.
What are the key properties of (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol?
(1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol has a molecular weight of 252.31 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol is sourced from PubChem (CID 101108557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).