(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid

C30H44O6 — CID 122181856

IUPAC(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
SMILESC=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)C3=C[C@@H]12
InChIInChI=1S/C30H44O6/c1-17(9-8-10-18(2)26(33)34)20-13-14-29(6)21-11-12-24(28(4,5)27(35)36)30(7,16-25(31)32)23(21)15-22(29)19(20)3/h10,15,17,20-22,24H,3,8-9,11-14,16H2,1-2,4-7H3,(H,31,32)(H,33,34)(H,35,36)/b18-10-/t17-,20-,21-,22+,24+,29+,30-/m1/s1
InChIKeyOPHWLZKCIGFGFZ-YYPBCPHMSA-N
MW500.68 g/mol
LogP6.58
Rot. Bonds9

About (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid

(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid (PubChem CID 122181856) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
PubChem CID122181856
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
SMILESC=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)C3=C[C@@H]12
InChIInChI=1S/C30H44O6/c1-17(9-8-10-18(2)26(33)34)20-13-14-29(6)21-11-12-24(28(4,5)27(35)36)30(7,16-25(31)32)23(21)15-22(29)19(20)3/h10,15,17,20-22,24H,3,8-9,11-14,16H2,1-2,4-7H3,(H,31,32)(H,33,34)(H,35,36)/b18-10-/t17-,20-,21-,22+,24+,29+,30-/m1/s1
InChIKeyOPHWLZKCIGFGFZ-YYPBCPHMSA-N
XLogP6.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid (CID 122181856) is (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid is C=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)C3=C[C@@H]12.
What is the InChIKey of (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid?
The InChIKey is OPHWLZKCIGFGFZ-YYPBCPHMSA-N. The full InChI is InChI=1S/C30H44O6/c1-17(9-8-10-18(2)26(33)34)20-13-14-29(6)21-11-12-24(28(4,5)27(35)36)30(7,16-25(31)32)23(21)15-22(29)19(20)3/h10,15,17,20-22,24H,3,8-9,11-14,16H2,1-2,4-7H3,(H,31,32)(H,33,34)(H,35,36)/b18-10-/t17-,20-,21-,22+,24+,29+,30-/m1/s1.
What are the key properties of (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid?
(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid has a molecular weight of 500.68 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 122181856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).