[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate

C23H39ClO5 — CID 102456419

IUPAC[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
SMILESC/C(=C\C(=O)OC[C@H](O)CO)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC[C@]2(O)CCl
InChIInChI=1S/C23H39ClO5/c1-16(12-20(27)29-14-18(26)13-25)7-10-21(3)17(2)8-11-22(4)19(21)6-5-9-23(22,28)15-24/h12,17-19,25-26,28H,5-11,13-15H2,1-4H3/b16-12+/t17-,18+,19-,21+,22-,23-/m0/s1
InChIKeyOJNFYJWRNLIGEB-OTECBNLZSA-N
MW431.01 g/mol
LogP3.82
Rot. Bonds8

About [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate

[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 102456419) has the molecular formula C23H39ClO5 and a molecular weight of 431.01 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID102456419
Molecular FormulaC23H39ClO5
Molecular Weight431.01 g/mol
Exact Mass430.25
IUPAC Name[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
SMILESC/C(=C\C(=O)OC[C@H](O)CO)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC[C@]2(O)CCl
InChIInChI=1S/C23H39ClO5/c1-16(12-20(27)29-14-18(26)13-25)7-10-21(3)17(2)8-11-22(4)19(21)6-5-9-23(22,28)15-24/h12,17-19,25-26,28H,5-11,13-15H2,1-4H3/b16-12+/t17-,18+,19-,21+,22-,23-/m0/s1
InChIKeyOJNFYJWRNLIGEB-OTECBNLZSA-N
XLogP3.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.01
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate with MolForge

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Related Compounds

(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
CID 14193914
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
(2S,3R,3aR,6S,7S,7aR)-7-[(Z)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylic acid
CID 95789873
ethyl (E)-5-[(1'S,2'R,4'aS,5'S,8'aS)-1',2',4'a,5'-tetramethylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-2H-naphthalene]-1'-yl]-3-methylpent-2-enoate
CID 10971238
2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 148956116
(E)-5-(4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl)-3-methylpent-2-en-1-ol
CID 5375222
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
5-(4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enal
CID 163083769
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162923222
copper;2,3-dihydroxypropyl acetate
CID 175414462

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate (CID 102456419) is [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate is C/C(=C\C(=O)OC[C@H](O)CO)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC[C@]2(O)CCl.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is OJNFYJWRNLIGEB-OTECBNLZSA-N. The full InChI is InChI=1S/C23H39ClO5/c1-16(12-20(27)29-14-18(26)13-25)7-10-21(3)17(2)8-11-22(4)19(21)6-5-9-23(22,28)15-24/h12,17-19,25-26,28H,5-11,13-15H2,1-4H3/b16-12+/t17-,18+,19-,21+,22-,23-/m0/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate?
[(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate has a molecular weight of 431.01 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] (E)-5-[(1R,2S,4aS,5R,8aS)-5-(chloromethyl)-5-hydroxy-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 102456419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).