(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate

C22H36O4 — CID 14108801

IUPAC(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
SMILESC=CC1(C)CCC2C3(C)CCC(O)C(C)(C)C3CC(OC(C)=O)C2(C)O1
InChIInChI=1S/C22H36O4/c1-8-20(5)11-9-15-21(6)12-10-17(24)19(3,4)16(21)13-18(25-14(2)23)22(15,7)26-20/h8,15-18,24H,1,9-13H2,2-7H3
InChIKeyLZDBSHBOMBJCEC-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.26
Rot. Bonds2

About (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate

(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate (PubChem CID 14108801) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate.

Molecular Properties

Compound Name(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
PubChem CID14108801
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
SMILESC=CC1(C)CCC2C3(C)CCC(O)C(C)(C)C3CC(OC(C)=O)C2(C)O1
InChIInChI=1S/C22H36O4/c1-8-20(5)11-9-15-21(6)12-10-17(24)19(3,4)16(21)13-18(25-14(2)23)22(15,7)26-20/h8,15-18,24H,1,9-13H2,2-7H3
InChIKeyLZDBSHBOMBJCEC-UHFFFAOYSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
CID 14262709
[(2R,3S,4aS,6aR,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
CID 162857863
(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730
(3R,4aR,6aR,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 162998852
(3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11370235
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11483610
[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate
CID 102307043
[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
CID 10926937
[(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] acetate
CID 14262739
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate?
The IUPAC name of (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate (CID 14108801) is (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate.
What is the SMILES notation for (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate?
The canonical SMILES for (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate is C=CC1(C)CCC2C3(C)CCC(O)C(C)(C)C3CC(OC(C)=O)C2(C)O1.
What is the InChIKey of (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate?
The InChIKey is LZDBSHBOMBJCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-20(5)11-9-15-21(6)12-10-17(24)19(3,4)16(21)13-18(25-14(2)23)22(15,7)26-20/h8,15-18,24H,1,9-13H2,2-7H3.
What are the key properties of (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate?
(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate has a molecular weight of 364.53 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate is sourced from PubChem (CID 14108801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).