[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

C22H32O6 — CID 10453129

IUPAC[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O
InChIInChI=1S/C22H32O6/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(25)28-22(5,19(17)26-16)9-7-15(11)24/h12,14-19,24H,1,6-10H2,2-5H3/t12-,14?,15-,16?,17+,18+,19?,21-,22+/m1/s1
InChIKeyQODOELUKAUITNQ-XCTVQVFXSA-N
MW392.49 g/mol
LogP2.77
Rot. Bonds1

About [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (PubChem CID 10453129) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
PubChem CID10453129
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O
InChIInChI=1S/C22H32O6/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(25)28-22(5,19(17)26-16)9-7-15(11)24/h12,14-19,24H,1,6-10H2,2-5H3/t12-,14?,15-,16?,17+,18+,19?,21-,22+/m1/s1
InChIKeyQODOELUKAUITNQ-XCTVQVFXSA-N
XLogP2.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate with MolForge

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Related Compounds

Pachycladin B
CID 46833115
Simplexin A
CID 44179181
Klysimplexin E
CID 44243660
Klysimplexin B
CID 44243824
Asbestinin 13
CID 387398
Asbestinin 16
CID 387399
Asbestinin 17
CID 387400
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11015858
[(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate
CID 16099442
Klysimplexin C
CID 44243659
Palmonine D
CID 44559761
[(4S)-4-[(1aR,2aR,5aS,6S,6aS)-6-hydroxy-1a-methyl-5-methylidene-4-oxo-2,2a,5a,6-tetrahydrooxireno[2,3-f][1]benzofuran-6a-yl]pentyl] acetate
CID 164622494

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (CID 10453129) is [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O.
What is the InChIKey of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The InChIKey is QODOELUKAUITNQ-XCTVQVFXSA-N. The full InChI is InChI=1S/C22H32O6/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(25)28-22(5,19(17)26-16)9-7-15(11)24/h12,14-19,24H,1,6-10H2,2-5H3/t12-,14?,15-,16?,17+,18+,19?,21-,22+/m1/s1.
What are the key properties of [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
[(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,8R,11S,14R)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is sourced from PubChem (CID 10453129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).