(4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]

C16H28O3 — CID 166892307

IUPAC(4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]
SMILESCCC1CC[C@@]2(C)CCC3(OCCO3)C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H28O3/c1-5-12-6-7-15(4)8-9-16(17-10-11-18-16)14(2,3)13(15)19-12/h12-13H,5-11H2,1-4H3/t12?,13-,15-/m0/s1
InChIKeySPEDNWNQUOHONW-MHEXWIEDSA-N
MW268.40 g/mol
LogP3.51
Rot. Bonds1

About (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]

(4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene] (PubChem CID 166892307) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene].

Molecular Properties

Compound Name(4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]
PubChem CID166892307
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]
SMILESCCC1CC[C@@]2(C)CCC3(OCCO3)C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H28O3/c1-5-12-6-7-15(4)8-9-16(17-10-11-18-16)14(2,3)13(15)19-12/h12-13H,5-11H2,1-4H3/t12?,13-,15-/m0/s1
InChIKeySPEDNWNQUOHONW-MHEXWIEDSA-N
XLogP3.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2'R,8'aR)-4'a,8',8'-trimethyl-2'-propan-2-ylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]
CID 142407594
(7R)-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-ol
CID 135272503
1',5',5'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[5.1.0]octane]
CID 130022319
8-ethyl-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-one
CID 135272614
7'-(bromomethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 2778023
(2S,4aR,8aS)-2,4a-diethyl-6-isocyano-8,8-dimethyl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302235
[(6S,7S)-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]methanol
CID 131857309
(1'S,6'R)-1'-methylspiro[1,3-dioxolane-2,3'-bicyclo[4.1.0]heptane]
CID 125482825
2-ethyl-5-(iodomethyl)oxolane
CID 130582736
(3'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3'-prop-2-enylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11349337
(3'R,8'R,9'S,10'S,13'S,14'S)-3'-(3-hydroxypropyl)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11315355
2-ethenyl-5-ethyl-2-methyloxolane
CID 6431150

Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]?
The IUPAC name of (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene] (CID 166892307) is (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene].
What is the SMILES notation for (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]?
The canonical SMILES for (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene] is CCC1CC[C@@]2(C)CCC3(OCCO3)C(C)(C)[C@@H]2O1.
What is the InChIKey of (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]?
The InChIKey is SPEDNWNQUOHONW-MHEXWIEDSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-12-6-7-15(4)8-9-16(17-10-11-18-16)14(2,3)13(15)19-12/h12-13H,5-11H2,1-4H3/t12?,13-,15-/m0/s1.
What are the key properties of (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]?
(4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene] has a molecular weight of 268.40 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aR)-2'-ethyl-4'a,8',8'-trimethylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene] is sourced from PubChem (CID 166892307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).