3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C18H29NO4 — CID 6390949

IUPAC3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC1(CCC(=O)O)/C(=N/O)CCC2C1CCC1(C)C(O)CCC21
InChIInChI=1S/C18H29NO4/c1-17(10-8-16(21)22)13-7-9-18(2)12(4-6-15(18)20)11(13)3-5-14(17)19-23/h11-13,15,20,23H,3-10H2,1-2H3,(H,21,22)/b19-14+
InChIKeyDAPYWTSJDJOLIU-XMHGGMMESA-N
MW323.43 g/mol
LogP3.28
Rot. Bonds3

About 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 6390949) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID6390949
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC1(CCC(=O)O)/C(=N/O)CCC2C1CCC1(C)C(O)CCC21
InChIInChI=1S/C18H29NO4/c1-17(10-8-16(21)22)13-7-9-18(2)12(4-6-15(18)20)11(13)3-5-14(17)19-23/h11-13,15,20,23H,3-10H2,1-2H3,(H,21,22)/b19-14+
InChIKeyDAPYWTSJDJOLIU-XMHGGMMESA-N
XLogP3.28
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 6390949) is 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is CC1(CCC(=O)O)/C(=N/O)CCC2C1CCC1(C)C(O)CCC21.
What is the InChIKey of 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is DAPYWTSJDJOLIU-XMHGGMMESA-N. The full InChI is InChI=1S/C18H29NO4/c1-17(10-8-16(21)22)13-7-9-18(2)12(4-6-15(18)20)11(13)3-5-14(17)19-23/h11-13,15,20,23H,3-10H2,1-2H3,(H,21,22)/b19-14+.
What are the key properties of 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 6390949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).