2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid

C20H33ClO6 — CID 15372475

IUPAC2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H]1CC[C@]2(C)O[C@@](C)([C@H](O)CCl)CC[C@H]2[C@]1(C)CC(=O)O
InChIInChI=1S/C20H33ClO6/c1-17(2,16(25)26)12-6-8-19(4)13(18(12,3)10-15(23)24)7-9-20(5,27-19)14(22)11-21/h12-14,22H,6-11H2,1-5H3,(H,23,24)(H,25,26)/t12-,13+,14-,18-,19+,20-/m1/s1
InChIKeyBKRUBSVLDZLXMF-CMKQGYTDSA-N
MW404.93 g/mol
LogP3.53
Rot. Bonds6

About 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid

2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (PubChem CID 15372475) has the molecular formula C20H33ClO6 and a molecular weight of 404.93 g/mol. Its IUPAC name is 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
PubChem CID15372475
Molecular FormulaC20H33ClO6
Molecular Weight404.93 g/mol
Exact Mass404.20
IUPAC Name2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H]1CC[C@]2(C)O[C@@](C)([C@H](O)CCl)CC[C@H]2[C@]1(C)CC(=O)O
InChIInChI=1S/C20H33ClO6/c1-17(2,16(25)26)12-6-8-19(4)13(18(12,3)10-15(23)24)7-9-20(5,27-19)14(22)11-21/h12-14,22H,6-11H2,1-5H3,(H,23,24)(H,25,26)/t12-,13+,14-,18-,19+,20-/m1/s1
InChIKeyBKRUBSVLDZLXMF-CMKQGYTDSA-N
XLogP3.53
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (CID 15372475) is 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)[C@H]1CC[C@]2(C)O[C@@](C)([C@H](O)CCl)CC[C@H]2[C@]1(C)CC(=O)O.
What is the InChIKey of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The InChIKey is BKRUBSVLDZLXMF-CMKQGYTDSA-N. The full InChI is InChI=1S/C20H33ClO6/c1-17(2,16(25)26)12-6-8-19(4)13(18(12,3)10-15(23)24)7-9-20(5,27-19)14(22)11-21/h12-14,22H,6-11H2,1-5H3,(H,23,24)(H,25,26)/t12-,13+,14-,18-,19+,20-/m1/s1.
What are the key properties of 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 404.93 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 15372475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).