[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

C25H34O5 — CID 98222661

IUPAC[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
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C[C@]2(C)[C@H]3CC[C@H]4O[C@]4(C)[C@@]3(C)CC[C@@H]2C)c1
InChIInChI=1S/C25H34O5/c1-15-11-12-24(5)21(9-10-22-25(24,6)30-22)23(15,4)14-18-13-19(28-16(2)26)7-8-20(18)29-17(3)27/h7-8,13,15,21-22H,9-12,14H2,1-6H3/t15-,21+,22+,23-,24-,25-/m0/s1
InChIKeyCSMZFWICBSTSSS-AJKITJRTSA-N
MW414.54 g/mol
LogP5.09
Rot. Bonds4

About [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

[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 (PubChem CID 98222661) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID98222661
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[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
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C[C@]2(C)[C@H]3CC[C@H]4O[C@]4(C)[C@@]3(C)CC[C@@H]2C)c1
InChIInChI=1S/C25H34O5/c1-15-11-12-24(5)21(9-10-22-25(24,6)30-22)23(15,4)14-18-13-19(28-16(2)26)7-8-20(18)29-17(3)27/h7-8,13,15,21-22H,9-12,14H2,1-6H3/t15-,21+,22+,23-,24-,25-/m0/s1
InChIKeyCSMZFWICBSTSSS-AJKITJRTSA-N
XLogP5.09
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 23252174
5-(4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl)-3-methylpent-2-enal
CID 163083769
(4aS,5R,6R,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 15275969
methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate
CID 14337575
[4-(cyclobutylmethoxy)-3-methoxyphenyl] acetate
CID 68983653
[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
[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate
CID 75597846
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc(OC(C)=O)c(C[C@]2(C)[C@H]3CC[C@H]4O[C@]4(C)[C@@]3(C)CC[C@@H]2C)c1.
What is the InChIKey of [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?
The InChIKey is CSMZFWICBSTSSS-AJKITJRTSA-N. The full InChI is InChI=1S/C25H34O5/c1-15-11-12-24(5)21(9-10-22-25(24,6)30-22)23(15,4)14-18-13-19(28-16(2)26)7-8-20(18)29-17(3)27/h7-8,13,15,21-22H,9-12,14H2,1-6H3/t15-,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 414.54 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 98222661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).