(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one

C42H60O6 — CID 162836823

IUPAC(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one
SMILESC=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(/C(=O)Cc3ccc(O)cc3)C3CCCCC3)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C
InChIInChI=1S/C42H60O6/c1-29(2)11-8-12-30(3)13-9-16-33(28-44)35-23-25-42(40(35)47)37(17-10-26-43)36(22-24-41(42,4)48)39(32-14-6-5-7-15-32)38(46)27-31-18-20-34(45)21-19-31/h9,11,13,16,18-21,32,35,37,40,43-45,47-48H,3,5-8,10,12,14-15,17,22-28H2,1-2,4H3/b13-9+,33-16-,39-36+/t35-,37-,40-,41-,42-/m1/s1
InChIKeyFLAXHKXVOOBJCH-JTDISMKISA-N
MW660.94 g/mol
LogP7.85
Rot. Bonds14

About (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one

(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one (PubChem CID 162836823) has the molecular formula C42H60O6 and a molecular weight of 660.94 g/mol. Its IUPAC name is (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one
PubChem CID162836823
Molecular FormulaC42H60O6
Molecular Weight660.94 g/mol
Exact Mass660.44
IUPAC Name(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one
SMILESC=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(/C(=O)Cc3ccc(O)cc3)C3CCCCC3)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C
InChIInChI=1S/C42H60O6/c1-29(2)11-8-12-30(3)13-9-16-33(28-44)35-23-25-42(40(35)47)37(17-10-26-43)36(22-24-41(42,4)48)39(32-14-6-5-7-15-32)38(46)27-31-18-20-34(45)21-19-31/h9,11,13,16,18-21,32,35,37,40,43-45,47-48H,3,5-8,10,12,14-15,17,22-28H2,1-2,4H3/b13-9+,33-16-,39-36+/t35-,37-,40-,41-,42-/m1/s1
InChIKeyFLAXHKXVOOBJCH-JTDISMKISA-N
XLogP7.85
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 57.85
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one?
The IUPAC name of (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one (CID 162836823) is (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one.
What is the SMILES notation for (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one?
The canonical SMILES for (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one is C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(/C(=O)Cc3ccc(O)cc3)C3CCCCC3)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C.
What is the InChIKey of (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one?
The InChIKey is FLAXHKXVOOBJCH-JTDISMKISA-N. The full InChI is InChI=1S/C42H60O6/c1-29(2)11-8-12-30(3)13-9-16-33(28-44)35-23-25-42(40(35)47)37(17-10-26-43)36(22-24-41(42,4)48)39(32-14-6-5-7-15-32)38(46)27-31-18-20-34(45)21-19-31/h9,11,13,16,18-21,32,35,37,40,43-45,47-48H,3,5-8,10,12,14-15,17,22-28H2,1-2,4H3/b13-9+,33-16-,39-36+/t35-,37-,40-,41-,42-/m1/s1.
What are the key properties of (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one?
(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one has a molecular weight of 660.94 g/mol, XLogP of 7.85, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 162836823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).