(6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione

C19H26O5 — CID 101424077

IUPAC(6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione
SMILESCC1(CCC2=C3CC[C@]4(C)C(=O)CCC4C3OCC2=O)OCCO1
InChIInChI=1S/C19H26O5/c1-18-7-5-13-12(6-8-19(2)23-9-10-24-19)15(20)11-22-17(13)14(18)3-4-16(18)21/h14,17H,3-11H2,1-2H3/t14?,17?,18-/m0/s1
InChIKeyQKTINUNNQJFUNB-UYJHFMRCSA-N
MW334.41 g/mol
LogP2.57
Rot. Bonds3

About (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione

(6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione (PubChem CID 101424077) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione.

Molecular Properties

Compound Name(6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione
PubChem CID101424077
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione
SMILESCC1(CCC2=C3CC[C@]4(C)C(=O)CCC4C3OCC2=O)OCCO1
InChIInChI=1S/C19H26O5/c1-18-7-5-13-12(6-8-19(2)23-9-10-24-19)15(20)11-22-17(13)14(18)3-4-16(18)21/h14,17H,3-11H2,1-2H3/t14?,17?,18-/m0/s1
InChIKeyQKTINUNNQJFUNB-UYJHFMRCSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
CID 70616755
(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 123296110
(3aS,9aS,9bS)-6-[1-methoxy-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-3a-methyl-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-3,7-dione
CID 67038066
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
CID 10998665
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
CID 129079988
CID 58356492
CID 58356492
(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 10050420
(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 135131074
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637

Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione?
The IUPAC name of (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione (CID 101424077) is (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione.
What is the SMILES notation for (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione?
The canonical SMILES for (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione is CC1(CCC2=C3CC[C@]4(C)C(=O)CCC4C3OCC2=O)OCCO1.
What is the InChIKey of (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione?
The InChIKey is QKTINUNNQJFUNB-UYJHFMRCSA-N. The full InChI is InChI=1S/C19H26O5/c1-18-7-5-13-12(6-8-19(2)23-9-10-24-19)15(20)11-22-17(13)14(18)3-4-16(18)21/h14,17H,3-11H2,1-2H3/t14?,17?,18-/m0/s1.
What are the key properties of (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione?
(6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione has a molecular weight of 334.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,8,9,9a,9b-hexahydrocyclopenta[h]chromene-3,7-dione is sourced from PubChem (CID 101424077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).