6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid

C20H30O4 — CID 78297548

IUPAC6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
SMILESCC(C)C12CCC3C4(C)CCCC(C)(C(=O)O)C4CC4OC43C1O2
InChIInChI=1S/C20H30O4/c1-11(2)19-9-6-12-17(3)7-5-8-18(4,16(21)22)13(17)10-14-20(12,23-14)15(19)24-19/h11-15H,5-10H2,1-4H3,(H,21,22)
InChIKeyGXWXWLWIAJYUMM-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.63
Rot. Bonds2

About 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid

6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid (PubChem CID 78297548) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid.

Molecular Properties

Compound Name6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
PubChem CID78297548
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
SMILESCC(C)C12CCC3C4(C)CCCC(C)(C(=O)O)C4CC4OC43C1O2
InChIInChI=1S/C20H30O4/c1-11(2)19-9-6-12-17(3)7-5-8-18(4,16(21)22)13(17)10-14-20(12,23-14)15(19)24-19/h11-15H,5-10H2,1-4H3,(H,21,22)
InChIKeyGXWXWLWIAJYUMM-UHFFFAOYSA-N
XLogP3.63
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
CID 134975173
(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
CID 102192518
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
(3R,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 100955925
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
CID 98520785
9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162919387
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859325
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 163057472

Frequently Asked Questions

What is the IUPAC name of 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid?
The IUPAC name of 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid (CID 78297548) is 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid.
What is the SMILES notation for 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid?
The canonical SMILES for 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid is CC(C)C12CCC3C4(C)CCCC(C)(C(=O)O)C4CC4OC43C1O2.
What is the InChIKey of 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid?
The InChIKey is GXWXWLWIAJYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)19-9-6-12-17(3)7-5-8-18(4,16(21)22)13(17)10-14-20(12,23-14)15(19)24-19/h11-15H,5-10H2,1-4H3,(H,21,22).
What are the key properties of 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid?
6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid is sourced from PubChem (CID 78297548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).