ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate

C21H34O3 — CID 23626964

IUPACethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1
InChIInChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3/b15-13+/t16-,17+,20-,21+/m0/s1
InChIKeyOGZWWKHOWAJYEN-DZFOVHIKSA-N
MW334.50 g/mol
LogP4.63
Rot. Bonds2

About ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate

ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate (PubChem CID 23626964) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate
PubChem CID23626964
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1
InChIInChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3/b15-13+/t16-,17+,20-,21+/m0/s1
InChIKeyOGZWWKHOWAJYEN-DZFOVHIKSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate (CID 23626964) is ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate is CCOC(=O)/C=C1\CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1.
What is the InChIKey of ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate?
The InChIKey is OGZWWKHOWAJYEN-DZFOVHIKSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3/b15-13+/t16-,17+,20-,21+/m0/s1.
What are the key properties of ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate?
ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate has a molecular weight of 334.50 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4aR,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]acetate is sourced from PubChem (CID 23626964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).