2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid

C24H27ClO4 — CID 110146250

IUPAC2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid
SMILESCC[C@@H]1O[C@@H]2c3cc(CC(=O)O)ccc3OC(C)(C)[C@H]2C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H27ClO4/c1-4-20-17(15-6-5-7-16(25)12-15)13-19-23(28-20)18-10-14(11-22(26)27)8-9-21(18)29-24(19,2)3/h5-10,12,17,19-20,23H,4,11,13H2,1-3H3,(H,26,27)/t17-,19-,20-,23+/m0/s1
InChIKeySREARQPRSQQONU-QUZFRVLNSA-N
MW414.93 g/mol
LogP5.78
Rot. Bonds4

About 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid

2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid (PubChem CID 110146250) has the molecular formula C24H27ClO4 and a molecular weight of 414.93 g/mol. Its IUPAC name is 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid
PubChem CID110146250
Molecular FormulaC24H27ClO4
Molecular Weight414.93 g/mol
Exact Mass414.16
IUPAC Name2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid
SMILESCC[C@@H]1O[C@@H]2c3cc(CC(=O)O)ccc3OC(C)(C)[C@H]2C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H27ClO4/c1-4-20-17(15-6-5-7-16(25)12-15)13-19-23(28-20)18-10-14(11-22(26)27)8-9-21(18)29-24(19,2)3/h5-10,12,17,19-20,23H,4,11,13H2,1-3H3,(H,26,27)/t17-,19-,20-,23+/m0/s1
InChIKeySREARQPRSQQONU-QUZFRVLNSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid with MolForge

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Related Compounds

(2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
CID 110161768
(2S,3R,4aS,10bS)-3-(3-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
CID 110161239
3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid
CID 175660193
(2S,3R,4aS,10bS)-2-ethyl-5,5-dimethyl-3-(4-methylphenyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
CID 175660101
(2S,3R,4aS,10bS)-5,5-dimethyl-2-nonyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
CID 175660091
(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
CID 110162005
2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid
CID 110160742
2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetic acid
CID 110147553
(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid
CID 110147318
3-(3-chlorophenyl)-2-ethylcyclobutan-1-ol
CID 81415357
2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988986
2-[5-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84701520

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid (CID 110146250) is 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid is CC[C@@H]1O[C@@H]2c3cc(CC(=O)O)ccc3OC(C)(C)[C@H]2C[C@H]1c1cccc(Cl)c1.
What is the InChIKey of 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid?
The InChIKey is SREARQPRSQQONU-QUZFRVLNSA-N. The full InChI is InChI=1S/C24H27ClO4/c1-4-20-17(15-6-5-7-16(25)12-15)13-19-23(28-20)18-10-14(11-22(26)27)8-9-21(18)29-24(19,2)3/h5-10,12,17,19-20,23H,4,11,13H2,1-3H3,(H,26,27)/t17-,19-,20-,23+/m0/s1.
What are the key properties of 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid?
2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid has a molecular weight of 414.93 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid is sourced from PubChem (CID 110146250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).