[(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

C22H34O5 — CID 44566452

IUPAC[(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESC=C1CC2OC3[C@H]4C(C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O
InChIInChI=1S/C22H34O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h12-13,15-21,24H,1,6-10H2,2-5H3/t12-,13+,15?,16+,17?,18+,19+,20-,21?,22+/m1/s1
InChIKeyYRPPVUYTLWMKBK-UIJBUECLSA-N
MW378.51 g/mol
LogP3.10
Rot. Bonds1

About [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

[(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (PubChem CID 44566452) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
PubChem CID44566452
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESC=C1CC2OC3[C@H]4C(C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O
InChIInChI=1S/C22H34O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h12-13,15-21,24H,1,6-10H2,2-5H3/t12-,13+,15?,16+,17?,18+,19+,20-,21?,22+/m1/s1
InChIKeyYRPPVUYTLWMKBK-UIJBUECLSA-N
XLogP3.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (CID 44566452) is [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is C=C1CC2OC3[C@H]4C(C[C@@H](C)[C@@H](OC(C)=O)[C@@H]24)[C@@H](C)CO[C@@]3(C)CC[C@@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The InChIKey is YRPPVUYTLWMKBK-UIJBUECLSA-N. The full InChI is InChI=1S/C22H34O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h12-13,15-21,24H,1,6-10H2,2-5H3/t12-,13+,15?,16+,17?,18+,19+,20-,21?,22+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
[(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,8R,11S,14S)-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is sourced from PubChem (CID 44566452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).