(2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol

C17H30O5 — CID 163109517

IUPAC(2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol
SMILESC=C1CCCC(C)(C)[C@@H]1CC[C@@]1(O)[C@H](OC)O[C@@H](OC)[C@H]1O
InChIInChI=1S/C17H30O5/c1-11-7-6-9-16(2,3)12(11)8-10-17(19)13(18)14(20-4)22-15(17)21-5/h12-15,18-19H,1,6-10H2,2-5H3/t12-,13-,14-,15-,17+/m1/s1
InChIKeyHWVFJYVCIIMSER-IETPZCKNSA-N
MW314.42 g/mol
LogP2.22
Rot. Bonds5

About (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol

(2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol (PubChem CID 163109517) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol
PubChem CID163109517
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol
SMILESC=C1CCCC(C)(C)[C@@H]1CC[C@@]1(O)[C@H](OC)O[C@@H](OC)[C@H]1O
InChIInChI=1S/C17H30O5/c1-11-7-6-9-16(2,3)12(11)8-10-17(19)13(18)14(20-4)22-15(17)21-5/h12-15,18-19H,1,6-10H2,2-5H3/t12-,13-,14-,15-,17+/m1/s1
InChIKeyHWVFJYVCIIMSER-IETPZCKNSA-N
XLogP2.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol (CID 163109517) is (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol is C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(O)[C@H](OC)O[C@@H](OC)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol?
The InChIKey is HWVFJYVCIIMSER-IETPZCKNSA-N. The full InChI is InChI=1S/C17H30O5/c1-11-7-6-9-16(2,3)12(11)8-10-17(19)13(18)14(20-4)22-15(17)21-5/h12-15,18-19H,1,6-10H2,2-5H3/t12-,13-,14-,15-,17+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol?
(2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol has a molecular weight of 314.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2,5-dimethoxyoxolane-3,4-diol is sourced from PubChem (CID 163109517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).