[(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C24H37BrO5 — CID 163072587

IUPAC[(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESC=C[C@@](C)(O)[C@H](C[C@@H]1C(=C)C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@@H](Br)CC[C@]12C)OC(C)=O
InChIInChI=1S/C24H37BrO5/c1-9-24(8,28)20(30-16(4)27)13-17-14(2)12-18(29-15(3)26)21-22(5,6)19(25)10-11-23(17,21)7/h9,17-21,28H,1-2,10-13H2,3-8H3/t17-,18-,19+,20+,21+,23-,24-/m1/s1
InChIKeyHPFWMQVWLKRZSO-WYSAOPPGSA-N
MW485.46 g/mol
LogP4.96
Rot. Bonds6

About [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 163072587) has the molecular formula C24H37BrO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID163072587
Molecular FormulaC24H37BrO5
Molecular Weight485.46 g/mol
Exact Mass484.18
IUPAC Name[(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESC=C[C@@](C)(O)[C@H](C[C@@H]1C(=C)C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@@H](Br)CC[C@]12C)OC(C)=O
InChIInChI=1S/C24H37BrO5/c1-9-24(8,28)20(30-16(4)27)13-17-14(2)12-18(29-15(3)26)21-22(5,6)19(25)10-11-23(17,21)7/h9,17-21,28H,1-2,10-13H2,3-8H3/t17-,18-,19+,20+,21+,23-,24-/m1/s1
InChIKeyHPFWMQVWLKRZSO-WYSAOPPGSA-N
XLogP4.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Related Compounds

(1S,4aR,5S,8S,8aS)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162968808
(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162968806
(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
5-[(3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 23425299
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11749273
[(2S)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-enyl] acetate
CID 163044794
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22797806
(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
[(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl] acetate
CID 7099964
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 163072587) is [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is C=C[C@@](C)(O)[C@H](C[C@@H]1C(=C)C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@@H](Br)CC[C@]12C)OC(C)=O.
What is the InChIKey of [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is HPFWMQVWLKRZSO-WYSAOPPGSA-N. The full InChI is InChI=1S/C24H37BrO5/c1-9-24(8,28)20(30-16(4)27)13-17-14(2)12-18(29-15(3)26)21-22(5,6)19(25)10-11-23(17,21)7/h9,17-21,28H,1-2,10-13H2,3-8H3/t17-,18-,19+,20+,21+,23-,24-/m1/s1.
What are the key properties of [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 485.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 163072587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).