methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate

C28H38O6 — CID 11670010

IUPACmethyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)OC
InChIInChI=1S/C28H38O6/c1-7-18(2)25-27(4,34-25)28(31)19(3)16-21-17-20(26(30)33-6)14-15-22(21)23(28)12-10-8-9-11-13-24(29)32-5/h8-14,16,18,21-23,25,31H,7,15,17H2,1-6H3/b9-8+,12-10+,13-11+/t18-,21-,22-,23+,25-,27+,28+/m1/s1
InChIKeySCNDZQCHKPQURO-GWFPVQPBSA-N
MW470.61 g/mol
LogP4.46
Rot. Bonds8

About methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate

methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate (PubChem CID 11670010) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate
PubChem CID11670010
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Namemethyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)OC
InChIInChI=1S/C28H38O6/c1-7-18(2)25-27(4,34-25)28(31)19(3)16-21-17-20(26(30)33-6)14-15-22(21)23(28)12-10-8-9-11-13-24(29)32-5/h8-14,16,18,21-23,25,31H,7,15,17H2,1-6H3/b9-8+,12-10+,13-11+/t18-,21-,22-,23+,25-,27+,28+/m1/s1
InChIKeySCNDZQCHKPQURO-GWFPVQPBSA-N
XLogP4.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate with MolForge

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Related Compounds

(1R,3Z,7S,9E,15S,17R)-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,11-dione
CID 44369580
Cladobotric acid A
CID 11668750
Cladobotric acid B
CID 11669128
Cladobotric acid E
CID 11691065
Pyrenulic acid A
CID 90644856
(2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
CID 90644859
(2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
CID 90644861
Phomadecalin C
CID 637398
(1S,4S,6S,10R,14Z)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 11631337
2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 6474647
Pladienolide G
CID 10391618
sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(E)-2-methyl(411C)but-2-enoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 66561418

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate (CID 11670010) is methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate is CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)OC.
What is the InChIKey of methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate?
The InChIKey is SCNDZQCHKPQURO-GWFPVQPBSA-N. The full InChI is InChI=1S/C28H38O6/c1-7-18(2)25-27(4,34-25)28(31)19(3)16-21-17-20(26(30)33-6)14-15-22(21)23(28)12-10-8-9-11-13-24(29)32-5/h8-14,16,18,21-23,25,31H,7,15,17H2,1-6H3/b9-8+,12-10+,13-11+/t18-,21-,22-,23+,25-,27+,28+/m1/s1.
What are the key properties of methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate?
methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6R,8aR)-6-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-6-hydroxy-5-[(1E,3E,5E)-7-methoxy-7-oxohepta-1,3,5-trienyl]-7-methyl-4,4a,5,8a-tetrahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 11670010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).