[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C25H40O5 — CID 72941944

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCC(C)=C1C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(CO)(CO)CO)[C@H]2CC1
InChIInChI=1S/C25H40O5/c1-17(2)18-6-8-20-19(12-18)7-9-21-23(20,3)10-5-11-24(21,4)22(29)30-16-25(13-26,14-27)15-28/h12,20-21,26-28H,5-11,13-16H2,1-4H3/t20-,21+,23+,24+/m0/s1
InChIKeyYZGXOSMADMTBII-XWVZOOPGSA-N
MW420.59 g/mol
LogP3.77
Rot. Bonds6

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 72941944) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID72941944
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCC(C)=C1C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(CO)(CO)CO)[C@H]2CC1
InChIInChI=1S/C25H40O5/c1-17(2)18-6-8-20-19(12-18)7-9-21-23(20,3)10-5-11-24(21,4)22(29)30-16-25(13-26,14-27)15-28/h12,20-21,26-28H,5-11,13-16H2,1-4H3/t20-,21+,23+,24+/m0/s1
InChIKeyYZGXOSMADMTBII-XWVZOOPGSA-N
XLogP3.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 72941944) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is CC(C)=C1C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(CO)(CO)CO)[C@H]2CC1.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is YZGXOSMADMTBII-XWVZOOPGSA-N. The full InChI is InChI=1S/C25H40O5/c1-17(2)18-6-8-20-19(12-18)7-9-21-23(20,3)10-5-11-24(21,4)22(29)30-16-25(13-26,14-27)15-28/h12,20-21,26-28H,5-11,13-16H2,1-4H3/t20-,21+,23+,24+/m0/s1.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 72941944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).