(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one

C29H37NO6 — CID 118122238

IUPAC(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one
SMILESCN(C)c1ccc(/C=C2\C=C(/C=C/C3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)c(O)c1
InChIInChI=1S/C29H37NO6/c1-27-11-10-25(33)28(2,16-31)23(27)9-12-29(17-35-29)24(27)8-6-19-14-21(36-26(19)34)13-18-5-7-20(30(3)4)15-22(18)32/h5-8,13-15,23-25,31-33H,9-12,16-17H2,1-4H3/b8-6+,21-13+/t23?,24?,25-,27+,28+,29?/m1/s1
InChIKeyMTQDCAWVZJPGFR-XSTGRUBYSA-N
MW495.62 g/mol
LogP3.79
Rot. Bonds5

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one (PubChem CID 118122238) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one
PubChem CID118122238
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one
SMILESCN(C)c1ccc(/C=C2\C=C(/C=C/C3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)c(O)c1
InChIInChI=1S/C29H37NO6/c1-27-11-10-25(33)28(2,16-31)23(27)9-12-29(17-35-29)24(27)8-6-19-14-21(36-26(19)34)13-18-5-7-20(30(3)4)15-22(18)32/h5-8,13-15,23-25,31-33H,9-12,16-17H2,1-4H3/b8-6+,21-13+/t23?,24?,25-,27+,28+,29?/m1/s1
InChIKeyMTQDCAWVZJPGFR-XSTGRUBYSA-N
XLogP3.79
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one (CID 118122238) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one is CN(C)c1ccc(/C=C2\C=C(/C=C/C3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)c(O)c1.
What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
The InChIKey is MTQDCAWVZJPGFR-XSTGRUBYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-27-11-10-25(33)28(2,16-31)23(27)9-12-29(17-35-29)24(27)8-6-19-14-21(36-26(19)34)13-18-5-7-20(30(3)4)15-22(18)32/h5-8,13-15,23-25,31-33H,9-12,16-17H2,1-4H3/b8-6+,21-13+/t23?,24?,25-,27+,28+,29?/m1/s1.
What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one has a molecular weight of 495.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one is sourced from PubChem (CID 118122238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).