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

C30H44O4 — CID 16736458

IUPAC2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H](C(CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/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/h9,12,14,21-23H,3,8,10-11,13,15-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21?,22-,23+,28-,29+,30-/m0/s1
InChIKeyZYEKRDSCPDPVSG-MTGBOMLISA-N
MW468.68 g/mol
LogP7.58
Rot. Bonds9

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

2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid (PubChem CID 16736458) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
PubChem CID16736458
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H](C(CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/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/h9,12,14,21-23H,3,8,10-11,13,15-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21?,22-,23+,28-,29+,30-/m0/s1
InChIKeyZYEKRDSCPDPVSG-MTGBOMLISA-N
XLogP7.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
The IUPAC name of 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid (CID 16736458) is 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid.
What is the SMILES notation for 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
The canonical SMILES for 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid is C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H](C(CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
The InChIKey is ZYEKRDSCPDPVSG-MTGBOMLISA-N. The full InChI is InChI=1S/C30H44O4/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/h9,12,14,21-23H,3,8,10-11,13,15-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21?,22-,23+,28-,29+,30-/m0/s1.
What are the key properties of 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid?
2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid has a molecular weight of 468.68 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid is sourced from PubChem (CID 16736458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).