[2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate

C24H34O5 — CID 10763647

IUPAC[2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate
SMILESCOc1ccc(OC(C)=O)c([C@@H]2OC[C@@H]3[C@H](CCC4C(C)(C)CCC[C@]43C)O2)c1
InChIInChI=1S/C24H34O5/c1-15(25)28-19-8-7-16(26-5)13-17(19)22-27-14-18-20(29-22)9-10-21-23(2,3)11-6-12-24(18,21)4/h7-8,13,18,20-22H,6,9-12,14H2,1-5H3/t18-,20+,21?,22-,24+/m1/s1
InChIKeyDQFSTRMYUGFJHI-ZEVIYNSISA-N
MW402.53 g/mol
LogP5.28
Rot. Bonds3

About [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate

[2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate (PubChem CID 10763647) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate
PubChem CID10763647
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate
SMILESCOc1ccc(OC(C)=O)c([C@@H]2OC[C@@H]3[C@H](CCC4C(C)(C)CCC[C@]43C)O2)c1
InChIInChI=1S/C24H34O5/c1-15(25)28-19-8-7-16(26-5)13-17(19)22-27-14-18-20(29-22)9-10-21-23(2,3)11-6-12-24(18,21)4/h7-8,13,18,20-22H,6,9-12,14H2,1-5H3/t18-,20+,21?,22-,24+/m1/s1
InChIKeyDQFSTRMYUGFJHI-ZEVIYNSISA-N
XLogP5.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate with MolForge

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Related Compounds

[2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate
CID 10718279
[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate
CID 15887259
[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124895438
[3-[[(1R,2R,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124895439
[3-[[(1R,2S,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 51413978
[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
CID 23403218
1-[2-(3-methoxyphenyl)ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 123809162
[3-[[(1aR,3aR,4S,5S,7aS,7bR)-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl]-4-acetyloxyphenyl] acetate
CID 98222661
(3aS,5aS,9aS,9bS)-6,6,9a-trimethyl-1,2,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][1]benzofuran
CID 134511769
[3-[[(1R,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124827622
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate?
The IUPAC name of [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate (CID 10763647) is [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate?
The canonical SMILES for [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate is COc1ccc(OC(C)=O)c([C@@H]2OC[C@@H]3[C@H](CCC4C(C)(C)CCC[C@]43C)O2)c1.
What is the InChIKey of [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate?
The InChIKey is DQFSTRMYUGFJHI-ZEVIYNSISA-N. The full InChI is InChI=1S/C24H34O5/c1-15(25)28-19-8-7-16(26-5)13-17(19)22-27-14-18-20(29-22)9-10-21-23(2,3)11-6-12-24(18,21)4/h7-8,13,18,20-22H,6,9-12,14H2,1-5H3/t18-,20+,21?,22-,24+/m1/s1.
What are the key properties of [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate?
[2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate has a molecular weight of 402.53 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,4aS,10aR,10bR)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-4-methoxyphenyl] acetate is sourced from PubChem (CID 10763647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).