2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

C24H40O7 — CID 14653517

IUPAC2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCCC1(CO)CCC2(O1)C(C)CCC1C(C)(COC(C)=O)C(O)CCC12C
InChIInChI=1S/C24H40O7/c1-16-6-7-19-21(4,15-30-18(3)27)20(28)8-9-22(19,5)24(16)11-10-23(14-25,31-24)12-13-29-17(2)26/h16,19-20,25,28H,6-15H2,1-5H3
InChIKeyYVZWXZJOBRCDOQ-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.00
Rot. Bonds6

About 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate

2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (PubChem CID 14653517) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
PubChem CID14653517
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
SMILESCC(=O)OCCC1(CO)CCC2(O1)C(C)CCC1C(C)(COC(C)=O)C(O)CCC12C
InChIInChI=1S/C24H40O7/c1-16-6-7-19-21(4,15-30-18(3)27)20(28)8-9-22(19,5)24(16)11-10-23(14-25,31-24)12-13-29-17(2)26/h16,19-20,25,28H,6-15H2,1-5H3
InChIKeyYVZWXZJOBRCDOQ-UHFFFAOYSA-N
XLogP3.00
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate with MolForge

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Related Compounds

(1R,2S,4aS,5R,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol;hydrate
CID 139291847
2-[(2'S,3S,4S,4aR,7R,8R,8aR)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 92506143
sodium 2-[(3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 23687889
2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate
CID 3772177
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626
2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
CID 3832056
2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
CID 99658941
2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate
CID 99670569
2-[2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethanol
CID 3716021
[(1S,2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 5458777
2-[(2'S,4aR,6aS,7R,8R,10aR,10bR)-2'-(hydroxymethyl)-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethanol
CID 124827837
2-[(2'S,4aS,6aS,7S,8R,10aS,10bR)-2'-[(4-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 4-chlorobenzoate
CID 124587100

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The IUPAC name of 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate (CID 14653517) is 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate.
What is the SMILES notation for 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The canonical SMILES for 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is CC(=O)OCCC1(CO)CCC2(O1)C(C)CCC1C(C)(COC(C)=O)C(O)CCC12C.
What is the InChIKey of 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
The InChIKey is YVZWXZJOBRCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O7/c1-16-6-7-19-21(4,15-30-18(3)27)20(28)8-9-22(19,5)24(16)11-10-23(14-25,31-24)12-13-29-17(2)26/h16,19-20,25,28H,6-15H2,1-5H3.
What are the key properties of 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate?
2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate has a molecular weight of 440.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate is sourced from PubChem (CID 14653517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).