(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol

C26H48O5 — CID 159815410

IUPAC(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1O.CC[C@@H](C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C13H24O3.C13H24O2/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11;1-5-7-11-13(14)10(4)12(15-11)8-9(3)6-2/h8-12H,6-7H2,1-5H3;5,9-14H,1,6-8H2,2-4H3/t8-,9+,10-,11-,12-;9-,10+,11+,12-,13-/m11/s1
InChIKeyNLNZUPWTHFLWHV-CXGOMYQSSA-N
MW440.67 g/mol
LogP5.70
Rot. Bonds8

About (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol

(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol (PubChem CID 159815410) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol
PubChem CID159815410
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1O.CC[C@@H](C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C13H24O3.C13H24O2/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11;1-5-7-11-13(14)10(4)12(15-11)8-9(3)6-2/h8-12H,6-7H2,1-5H3;5,9-14H,1,6-8H2,2-4H3/t8-,9+,10-,11-,12-;9-,10+,11+,12-,13-/m11/s1
InChIKeyNLNZUPWTHFLWHV-CXGOMYQSSA-N
XLogP5.70
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol?
The IUPAC name of (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol (CID 159815410) is (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol is C=CC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1O.CC[C@@H](C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol?
The InChIKey is NLNZUPWTHFLWHV-CXGOMYQSSA-N. The full InChI is InChI=1S/C13H24O3.C13H24O2/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11;1-5-7-11-13(14)10(4)12(15-11)8-9(3)6-2/h8-12H,6-7H2,1-5H3;5,9-14H,1,6-8H2,2-4H3/t8-,9+,10-,11-,12-;9-,10+,11+,12-,13-/m11/s1.
What are the key properties of (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol?
(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol has a molecular weight of 440.67 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 159815410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).