(1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C23H36O6 — CID 162971054

IUPAC(1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C(CC)CCOC(=O)CCC(=O)O
InChIInChI=1S/C23H36O6/c1-5-16(11-14-29-19(26)10-9-18(24)25)20-15(2)7-8-17-22(20,3)12-6-13-23(17,4)21(27)28/h16-17,20H,2,5-14H2,1,3-4H3,(H,24,25)(H,27,28)/t16?,17-,20-,22+,23-/m0/s1
InChIKeySATJIOXKIKLNFD-XKTMUDHNSA-N
MW408.54 g/mol
LogP4.67
Rot. Bonds9

About (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 162971054) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID162971054
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name(1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C(CC)CCOC(=O)CCC(=O)O
InChIInChI=1S/C23H36O6/c1-5-16(11-14-29-19(26)10-9-18(24)25)20-15(2)7-8-17-22(20,3)12-6-13-23(17,4)21(27)28/h16-17,20H,2,5-14H2,1,3-4H3,(H,24,25)(H,27,28)/t16?,17-,20-,22+,23-/m0/s1
InChIKeySATJIOXKIKLNFD-XKTMUDHNSA-N
XLogP4.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 162971054) is (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C(CC)CCOC(=O)CCC(=O)O.
What is the InChIKey of (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is SATJIOXKIKLNFD-XKTMUDHNSA-N. The full InChI is InChI=1S/C23H36O6/c1-5-16(11-14-29-19(26)10-9-18(24)25)20-15(2)7-8-17-22(20,3)12-6-13-23(17,4)21(27)28/h16-17,20H,2,5-14H2,1,3-4H3,(H,24,25)(H,27,28)/t16?,17-,20-,22+,23-/m0/s1.
What are the key properties of (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 162971054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).