(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol

C22H42O6 — CID 134971557

IUPAC(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol
SMILESC=C(C)[C@H](C)C[C@@H](O)C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H42O6/c1-13(2)15(5)9-17(23)11-19(24)20(25)21(27-14(3)4)16(6)10-18-12-26-22(7,8)28-18/h14-21,23-25H,1,9-12H2,2-8H3/t15-,16-,17-,18-,19+,20+,21+/m1/s1
InChIKeyKYVLIIORRPSAMA-MZNAPKCPSA-N
MW402.57 g/mol
LogP3.03
Rot. Bonds12

About (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol

(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol (PubChem CID 134971557) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol
PubChem CID134971557
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol
SMILESC=C(C)[C@H](C)C[C@@H](O)C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C22H42O6/c1-13(2)15(5)9-17(23)11-19(24)20(25)21(27-14(3)4)16(6)10-18-12-26-22(7,8)28-18/h14-21,23-25H,1,9-12H2,2-8H3/t15-,16-,17-,18-,19+,20+,21+/m1/s1
InChIKeyKYVLIIORRPSAMA-MZNAPKCPSA-N
XLogP3.03
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol?
The IUPAC name of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol (CID 134971557) is (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol.
What is the SMILES notation for (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol?
The canonical SMILES for (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol is C=C(C)[C@H](C)C[C@@H](O)C[C@H](O)[C@H](O)[C@@H](OC(C)C)[C@H](C)C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol?
The InChIKey is KYVLIIORRPSAMA-MZNAPKCPSA-N. The full InChI is InChI=1S/C22H42O6/c1-13(2)15(5)9-17(23)11-19(24)20(25)21(27-14(3)4)16(6)10-18-12-26-22(7,8)28-18/h14-21,23-25H,1,9-12H2,2-8H3/t15-,16-,17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol?
(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol has a molecular weight of 402.57 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxyundec-10-ene-4,5,7-triol is sourced from PubChem (CID 134971557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).