(3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione

C14H20O4 — CID 162411064

IUPAC(3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione
SMILESCC1(C)[C@H]2OC(=O)O[C@H]2C[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C14H20O4/c1-13(2)9-5-4-6-10(15)14(9,3)7-8-11(13)18-12(16)17-8/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,14-/m0/s1
InChIKeyIHXBFYVIHULIDO-KJWJVKQFSA-N
MW252.31 g/mol
LogP2.70
Rot. Bonds

About (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione

(3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione (PubChem CID 162411064) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione.

Molecular Properties

Compound Name(3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione
PubChem CID162411064
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione
SMILESCC1(C)[C@H]2OC(=O)O[C@H]2C[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C14H20O4/c1-13(2)9-5-4-6-10(15)14(9,3)7-8-11(13)18-12(16)17-8/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,14-/m0/s1
InChIKeyIHXBFYVIHULIDO-KJWJVKQFSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione with MolForge

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Related Compounds

(4'aS,8'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 10889553
(4'aR,8'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 12373739
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 132820480
(4'aS,8'aR)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one
CID 10751619
(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 11206865
(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 11746687
(1'R,4R,4'aR,5R,8'aS)-1',4,4'a,5-tetramethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 12080186
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-one
CID 13265002
(1S,4R,8S,12S)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-6-one
CID 102312259
(2R)-2-ethoxy-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one
CID 134965154
11,11-Dimethyl-10,12-dioxatetracyclo[6.5.2.01,6.09,13]pentadecan-4-one
CID 135031979

Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione?
The IUPAC name of (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione (CID 162411064) is (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione.
What is the SMILES notation for (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione?
The canonical SMILES for (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione is CC1(C)[C@H]2OC(=O)O[C@H]2C[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione?
The InChIKey is IHXBFYVIHULIDO-KJWJVKQFSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2)9-5-4-6-10(15)14(9,3)7-8-11(13)18-12(16)17-8/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,14-/m0/s1.
What are the key properties of (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione?
(3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione has a molecular weight of 252.31 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,8aS,9aR)-4a,9,9-trimethyl-4,6,7,8,8a,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxole-2,5-dione is sourced from PubChem (CID 162411064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).