diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C36H51O6P — CID 145435960

IUPACdiethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCCOP(=O)(OCC)OC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=c5c(cc(=C6CC6)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C36H51O6P/c1-9-40-43(39,41-10-2)42-31(38)33(5)16-15-32(4)17-19-35(7)28-14-13-25-23(3)30(37)26(24-11-12-24)21-27(25)34(28,6)18-20-36(35,8)29(32)22-33/h13-14,21,29,37H,9-12,15-20,22H2,1-8H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyPTHOVHDRWGPMOF-WFVGHVPHSA-N
MW610.77 g/mol
LogP7.76
Rot. Bonds6

About diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 145435960) has the molecular formula C36H51O6P and a molecular weight of 610.77 g/mol. Its IUPAC name is diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Namediethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID145435960
Molecular FormulaC36H51O6P
Molecular Weight610.77 g/mol
Exact Mass610.34
IUPAC Namediethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCCOP(=O)(OCC)OC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=c5c(cc(=C6CC6)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C36H51O6P/c1-9-40-43(39,41-10-2)42-31(38)33(5)16-15-32(4)17-19-35(7)28-14-13-25-23(3)30(37)26(24-11-12-24)21-27(25)34(28,6)18-20-36(35,8)29(32)22-33/h13-14,21,29,37H,9-12,15-20,22H2,1-8H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyPTHOVHDRWGPMOF-WFVGHVPHSA-N
XLogP7.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Related Compounds

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(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane
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benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
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(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 91160920
methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 163966703
6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
CID 123960568
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(2R,4aS,6aR,6aS,14aS,14bR)-8-diethoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-diphenoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-di(propan-2-yloxy)phosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
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(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
(6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 145435960) is diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is CCOP(=O)(OCC)OC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=c5c(cc(=C6CC6)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is PTHOVHDRWGPMOF-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H51O6P/c1-9-40-43(39,41-10-2)42-31(38)33(5)16-15-32(4)17-19-35(7)28-14-13-25-23(3)30(37)26(24-11-12-24)21-27(25)34(28,6)18-20-36(35,8)29(32)22-33/h13-14,21,29,37H,9-12,15-20,22H2,1-8H3/t29-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 610.77 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 145435960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).