(2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

C30H46O4 — CID 139050970

IUPAC(2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
SMILESC=C(C)[C@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O4/c1-19(2)9-8-10-21(27(33)34)23-13-17-30(7)25-12-11-22(20(3)4)28(5,16-15-26(31)32)24(25)14-18-29(23,30)6/h9,12,21-24H,3,8,10-11,13-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21-,22-,23-,24-,28-,29-,30+/m1/s1
InChIKeyHIONHMYURGHMTP-WIBDTVFISA-N
MW470.69 g/mol
LogP7.66
Rot. Bonds9

About (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

(2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid (PubChem CID 139050970) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
PubChem CID139050970
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
SMILESC=C(C)[C@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O4/c1-19(2)9-8-10-21(27(33)34)23-13-17-30(7)25-12-11-22(20(3)4)28(5,16-15-26(31)32)24(25)14-18-29(23,30)6/h9,12,21-24H,3,8,10-11,13-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21-,22-,23-,24-,28-,29-,30+/m1/s1
InChIKeyHIONHMYURGHMTP-WIBDTVFISA-N
XLogP7.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
The IUPAC name of (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid (CID 139050970) is (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid.
What is the SMILES notation for (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
The canonical SMILES for (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid is C=C(C)[C@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O.
What is the InChIKey of (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
The InChIKey is HIONHMYURGHMTP-WIBDTVFISA-N. The full InChI is InChI=1S/C30H46O4/c1-19(2)9-8-10-21(27(33)34)23-13-17-30(7)25-12-11-22(20(3)4)28(5,16-15-26(31)32)24(25)14-18-29(23,30)6/h9,12,21-24H,3,8,10-11,13-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21-,22-,23-,24-,28-,29-,30+/m1/s1.
What are the key properties of (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
(2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid has a molecular weight of 470.69 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid is sourced from PubChem (CID 139050970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).