(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate

C29H38O6 — CID 162953159

IUPAC(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
SMILESCC1CC2(O)C(=O)C3(C)C(OC(=O)C=Cc4ccccc4)C4C(CCC3(C)C(O)C2C1O)C4(C)C
InChIInChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)31)23(32)27(4)14-13-18-20(26(18,2)3)24(28(27,5)25(29)33)35-19(30)12-11-17-9-7-6-8-10-17/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3
InChIKeyZFZHLCYJAAZLGY-UHFFFAOYSA-N
MW482.62 g/mol
LogP3.38
Rot. Bonds3

About (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate

(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate (PubChem CID 162953159) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
PubChem CID162953159
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate
SMILESCC1CC2(O)C(=O)C3(C)C(OC(=O)C=Cc4ccccc4)C4C(CCC3(C)C(O)C2C1O)C4(C)C
InChIInChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)31)23(32)27(4)14-13-18-20(26(18,2)3)24(28(27,5)25(29)33)35-19(30)12-11-17-9-7-6-8-10-17/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3
InChIKeyZFZHLCYJAAZLGY-UHFFFAOYSA-N
XLogP3.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
CID 71725861
(10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
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(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
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[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(4aR,5R,6R,6aS,7S,10aS,11aR,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162993977
[(4aR,5R,6R,6aS,7R,10aS,11aR,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162812542
(4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) 3-phenylprop-2-enoate
CID 75110970
[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate
CID 102359568
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
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[(1R,3E,5R,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 91666330
[(1R,3E,5S,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 56669872
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420

Frequently Asked Questions

What is the IUPAC name of (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate?
The IUPAC name of (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate (CID 162953159) is (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate.
What is the SMILES notation for (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate?
The canonical SMILES for (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate is CC1CC2(O)C(=O)C3(C)C(OC(=O)C=Cc4ccccc4)C4C(CCC3(C)C(O)C2C1O)C4(C)C.
What is the InChIKey of (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate?
The InChIKey is ZFZHLCYJAAZLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)31)23(32)27(4)14-13-18-20(26(18,2)3)24(28(27,5)25(29)33)35-19(30)12-11-17-9-7-6-8-10-17/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3.
What are the key properties of (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate?
(2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate has a molecular weight of 482.62 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,7-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-10-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162953159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).